2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C84H102N12O9 — CID 161321208

IUPAC2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CC[C@@H](O)C4)cc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CC[C@H](O)C4)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1
InChIInChI=1S/3C28H34N4O3/c2*1-3-12-31(13-4-2)28(35)23-15-22-10-9-21(16-25(22)30-26(29)17-23)19-5-7-20(8-6-19)27(34)32-14-11-24(33)18-32;1-2-12-31(15-5-16-33)28(35)24-17-23-11-10-22(18-25(23)30-26(29)19-24)20-6-8-21(9-7-20)27(34)32-13-3-4-14-32/h2*5-10,15-16,24,33H,3-4,11-14,17-18H2,1-2H3,(H2,29,30);6-11,17-18,33H,2-5,12-16,19H2,1H3,(H2,29,30)/t2*24-;/m10./s1
InChIKeyVKEAQERSHJEELW-FHPCUDFMSA-N
MW1423.82 g/mol
LogP11.96
Rot. Bonds22

About 2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 161321208) has the molecular formula C84H102N12O9 and a molecular weight of 1423.82 g/mol. Its IUPAC name is 2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID161321208
Molecular FormulaC84H102N12O9
Molecular Weight1423.82 g/mol
Exact Mass1422.79
IUPAC Name2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CC[C@@H](O)C4)cc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CC[C@H](O)C4)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1
InChIInChI=1S/3C28H34N4O3/c2*1-3-12-31(13-4-2)28(35)23-15-22-10-9-21(16-25(22)30-26(29)17-23)19-5-7-20(8-6-19)27(34)32-14-11-24(33)18-32;1-2-12-31(15-5-16-33)28(35)24-17-23-11-10-22(18-25(23)30-26(29)19-24)20-6-8-21(9-7-20)27(34)32-13-3-4-14-32/h2*5-10,15-16,24,33H,3-4,11-14,17-18H2,1-2H3,(H2,29,30);6-11,17-18,33H,2-5,12-16,19H2,1H3,(H2,29,30)/t2*24-;/m10./s1
InChIKeyVKEAQERSHJEELW-FHPCUDFMSA-N
XLogP11.96
TPSA297.69 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001423.82
LogP ≤ 511.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide with MolForge

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Related Compounds

2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 51034409
2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 51033411
2-amino-8-[4-(diethylcarbamoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[3-(dimethylcarbamoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-(dimethylcarbamoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-(3-isocyanophenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-(4-isocyanophenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-(piperidine-1-carbonyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 161415051
2-amino-N-[(2-hydroxyphenyl)methyl]-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 51033965
2-amino-8-[4-(3-hydroxy-4-phenylpyrrolidine-1-carbonyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 146531171
2-amino-8-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 146531120
2-(aminodiazenyl)-N-(3-nitrosopropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 129058540
2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
[4-[(2-amino-2-oxoethyl)-propylcarbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]-tert-butylcarbamic acid
CID 67087694
2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 167106987
2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
CID 131968950
3-(dimethylamino)propyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
CID 50943868

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 161321208) is 2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CC[C@@H](O)C4)cc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CC[C@H](O)C4)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is VKEAQERSHJEELW-FHPCUDFMSA-N. The full InChI is InChI=1S/3C28H34N4O3/c2*1-3-12-31(13-4-2)28(35)23-15-22-10-9-21(16-25(22)30-26(29)17-23)19-5-7-20(8-6-19)27(34)32-14-11-24(33)18-32;1-2-12-31(15-5-16-33)28(35)24-17-23-11-10-22(18-25(23)30-26(29)19-24)20-6-8-21(9-7-20)27(34)32-13-3-4-14-32/h2*5-10,15-16,24,33H,3-4,11-14,17-18H2,1-2H3,(H2,29,30);6-11,17-18,33H,2-5,12-16,19H2,1H3,(H2,29,30)/t2*24-;/m10./s1.
What are the key properties of 2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 1423.82 g/mol, XLogP of 11.96, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 161321208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).