2-amino-4-[(dipropylamino)-hydroxymethyl]-N-[(3S)-1-phenylpyrrolidin-3-yl]-3H-1-benzazepine-8-carboxamide

C28H37N5O2 — CID 146622550

IUPAC2-amino-4-[(dipropylamino)-hydroxymethyl]-N-[(3S)-1-phenylpyrrolidin-3-yl]-3H-1-benzazepine-8-carboxamide
SMILESCCCN(CCC)C(O)C1=Cc2ccc(C(=O)N[C@H]3CCN(c4ccccc4)C3)cc2N=C(N)C1
InChIInChI=1S/C28H37N5O2/c1-3-13-32(14-4-2)28(35)22-16-20-10-11-21(17-25(20)31-26(29)18-22)27(34)30-23-12-15-33(19-23)24-8-6-5-7-9-24/h5-11,16-17,23,28,35H,3-4,12-15,18-19H2,1-2H3,(H2,29,31)(H,30,34)/t23-,28?/m0/s1
InChIKeySNOBOMUGEQSOMD-UHFKCPIBSA-N
MW475.64 g/mol
LogP3.91
Rot. Bonds9

About 2-amino-4-[(dipropylamino)-hydroxymethyl]-N-[(3S)-1-phenylpyrrolidin-3-yl]-3H-1-benzazepine-8-carboxamide

2-amino-4-[(dipropylamino)-hydroxymethyl]-N-[(3S)-1-phenylpyrrolidin-3-yl]-3H-1-benzazepine-8-carboxamide (PubChem CID 146622550) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 2-amino-4-[(dipropylamino)-hydroxymethyl]-N-[(3S)-1-phenylpyrrolidin-3-yl]-3H-1-benzazepine-8-carboxamide.

Molecular Properties

Compound Name2-amino-4-[(dipropylamino)-hydroxymethyl]-N-[(3S)-1-phenylpyrrolidin-3-yl]-3H-1-benzazepine-8-carboxamide
PubChem CID146622550
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Name2-amino-4-[(dipropylamino)-hydroxymethyl]-N-[(3S)-1-phenylpyrrolidin-3-yl]-3H-1-benzazepine-8-carboxamide
SMILESCCCN(CCC)C(O)C1=Cc2ccc(C(=O)N[C@H]3CCN(c4ccccc4)C3)cc2N=C(N)C1
InChIInChI=1S/C28H37N5O2/c1-3-13-32(14-4-2)28(35)22-16-20-10-11-21(17-25(20)31-26(29)18-22)27(34)30-23-12-15-33(19-23)24-8-6-5-7-9-24/h5-11,16-17,23,28,35H,3-4,12-15,18-19H2,1-2H3,(H2,29,31)(H,30,34)/t23-,28?/m0/s1
InChIKeySNOBOMUGEQSOMD-UHFKCPIBSA-N
XLogP3.91
TPSA94.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1-phenylpyrrolidin-3-yl)pentanamide
CID 110479420
4-(dimethylamino)-N-(1-phenylpiperidin-4-yl)benzamide
CID 110745886
2-amino-4-[(dipropylamino)-hydroxymethyl]-N-pyridin-3-yl-3H-1-benzazepine-8-sulfonamide
CID 138492329
4-iodo-3-[(1-phenylpyrrolidin-3-yl)carbamoyl]benzoic acid
CID 166396641
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111910648
1,1-dimethyl-3-(1-phenylpyrrolidin-3-yl)urea
CID 110459954
4-[3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid
CID 66622606
N-[2-methyl-5-[(1-phenylpyrrolidin-3-yl)carbamoyl]phenyl]furan-3-carboxamide
CID 172663724
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]benzamide
CID 71863722
5-methyl-N-(1-phenylpyrrolidin-3-yl)-1H-pyrazole-3-carboxamide
CID 110484336
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]acetamide
CID 111909163
N,N-dimethyl-2-[[[(1-phenylpyrrolidin-3-yl)amino]-(propylamino)methylidene]amino]acetamide
CID 110040251

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(dipropylamino)-hydroxymethyl]-N-[(3S)-1-phenylpyrrolidin-3-yl]-3H-1-benzazepine-8-carboxamide?
The IUPAC name of 2-amino-4-[(dipropylamino)-hydroxymethyl]-N-[(3S)-1-phenylpyrrolidin-3-yl]-3H-1-benzazepine-8-carboxamide (CID 146622550) is 2-amino-4-[(dipropylamino)-hydroxymethyl]-N-[(3S)-1-phenylpyrrolidin-3-yl]-3H-1-benzazepine-8-carboxamide.
What is the SMILES notation for 2-amino-4-[(dipropylamino)-hydroxymethyl]-N-[(3S)-1-phenylpyrrolidin-3-yl]-3H-1-benzazepine-8-carboxamide?
The canonical SMILES for 2-amino-4-[(dipropylamino)-hydroxymethyl]-N-[(3S)-1-phenylpyrrolidin-3-yl]-3H-1-benzazepine-8-carboxamide is CCCN(CCC)C(O)C1=Cc2ccc(C(=O)N[C@H]3CCN(c4ccccc4)C3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-4-[(dipropylamino)-hydroxymethyl]-N-[(3S)-1-phenylpyrrolidin-3-yl]-3H-1-benzazepine-8-carboxamide?
The InChIKey is SNOBOMUGEQSOMD-UHFKCPIBSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-3-13-32(14-4-2)28(35)22-16-20-10-11-21(17-25(20)31-26(29)18-22)27(34)30-23-12-15-33(19-23)24-8-6-5-7-9-24/h5-11,16-17,23,28,35H,3-4,12-15,18-19H2,1-2H3,(H2,29,31)(H,30,34)/t23-,28?/m0/s1.
What are the key properties of 2-amino-4-[(dipropylamino)-hydroxymethyl]-N-[(3S)-1-phenylpyrrolidin-3-yl]-3H-1-benzazepine-8-carboxamide?
2-amino-4-[(dipropylamino)-hydroxymethyl]-N-[(3S)-1-phenylpyrrolidin-3-yl]-3H-1-benzazepine-8-carboxamide has a molecular weight of 475.64 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(dipropylamino)-hydroxymethyl]-N-[(3S)-1-phenylpyrrolidin-3-yl]-3H-1-benzazepine-8-carboxamide is sourced from PubChem (CID 146622550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).