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

C28H34N4O4 — CID 51034409

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CC[C@@H](O)C4)cc3)cc2N=C(N)C1
InChIInChI=1S/C28H34N4O4/c1-2-11-31(12-3-14-33)28(36)23-15-22-9-8-21(16-25(22)30-26(29)17-23)19-4-6-20(7-5-19)27(35)32-13-10-24(34)18-32/h4-9,15-16,24,33-34H,2-3,10-14,17-18H2,1H3,(H2,29,30)/t24-/m1/s1
InChIKeyCKDPNEXRHVQVGC-XMMPIXPASA-N
MW490.60 g/mol
LogP2.96
Rot. Bonds8

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

2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 51034409) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide
PubChem CID51034409
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CC[C@@H](O)C4)cc3)cc2N=C(N)C1
InChIInChI=1S/C28H34N4O4/c1-2-11-31(12-3-14-33)28(36)23-15-22-9-8-21(16-25(22)30-26(29)17-23)19-4-6-20(7-5-19)27(35)32-13-10-24(34)18-32/h4-9,15-16,24,33-34H,2-3,10-14,17-18H2,1H3,(H2,29,30)/t24-/m1/s1
InChIKeyCKDPNEXRHVQVGC-XMMPIXPASA-N
XLogP2.96
TPSA119.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide (CID 51034409) is 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide is CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CC[C@@H](O)C4)cc3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is CKDPNEXRHVQVGC-XMMPIXPASA-N. The full InChI is InChI=1S/C28H34N4O4/c1-2-11-31(12-3-14-33)28(36)23-15-22-9-8-21(16-25(22)30-26(29)17-23)19-4-6-20(7-5-19)27(35)32-13-10-24(34)18-32/h4-9,15-16,24,33-34H,2-3,10-14,17-18H2,1H3,(H2,29,30)/t24-/m1/s1.
What are the key properties of 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide?
2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-hydroxypropyl)-8-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 51034409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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