2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide

C26H31N5O4 — CID 167106987

IUPAC2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(OCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CC[C@@H](O)C4)nc3)cc2N=C(N)C1
InChIInChI=1S/C26H31N5O4/c1-3-10-31(35-4-2)25(33)20-12-18-6-5-17(13-23(18)29-24(27)14-20)19-7-8-22(28-15-19)26(34)30-11-9-21(32)16-30/h5-8,12-13,15,21,32H,3-4,9-11,14,16H2,1-2H3,(H2,27,29)/t21-/m1/s1
InChIKeyATOCDJQQDOADKW-OAQYLSRUSA-N
MW477.57 g/mol
LogP2.92
Rot. Bonds7

About 2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide

2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 167106987) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide
PubChem CID167106987
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(OCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CC[C@@H](O)C4)nc3)cc2N=C(N)C1
InChIInChI=1S/C26H31N5O4/c1-3-10-31(35-4-2)25(33)20-12-18-6-5-17(13-23(18)29-24(27)14-20)19-7-8-22(28-15-19)26(34)30-11-9-21(32)16-30/h5-8,12-13,15,21,32H,3-4,9-11,14,16H2,1-2H3,(H2,27,29)/t21-/m1/s1
InChIKeyATOCDJQQDOADKW-OAQYLSRUSA-N
XLogP2.92
TPSA121.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide (CID 167106987) is 2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide is CCCN(OCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CC[C@@H](O)C4)nc3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is ATOCDJQQDOADKW-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-3-10-31(35-4-2)25(33)20-12-18-6-5-17(13-23(18)29-24(27)14-20)19-7-8-22(28-15-19)26(34)30-11-9-21(32)16-30/h5-8,12-13,15,21,32H,3-4,9-11,14,16H2,1-2H3,(H2,27,29)/t21-/m1/s1.
What are the key properties of 2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide?
2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 167106987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).