2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-N-[(3-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide

C27H27N5O5 — CID 176640002

IUPAC2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-N-[(3-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(OCc1cccc([N+](=O)[O-])c1)C(=O)C1=Cc2ccc(-c3cncc(CO)c3)cc2N=C(N)C1
InChIInChI=1S/C27H27N5O5/c1-2-8-31(37-17-18-4-3-5-24(10-18)32(35)36)27(34)22-11-21-7-6-20(12-25(21)30-26(28)13-22)23-9-19(16-33)14-29-15-23/h3-7,9-12,14-15,33H,2,8,13,16-17H2,1H3,(H2,28,30)
InChIKeyYTXZWQZMKQJRGQ-UHFFFAOYSA-N
MW501.54 g/mol
LogP4.30
Rot. Bonds9

About 2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-N-[(3-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-N-[(3-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 176640002) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-N-[(3-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-N-[(3-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide
PubChem CID176640002
Molecular FormulaC27H27N5O5
Molecular Weight501.54 g/mol
Exact Mass501.20
IUPAC Name2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-N-[(3-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(OCc1cccc([N+](=O)[O-])c1)C(=O)C1=Cc2ccc(-c3cncc(CO)c3)cc2N=C(N)C1
InChIInChI=1S/C27H27N5O5/c1-2-8-31(37-17-18-4-3-5-24(10-18)32(35)36)27(34)22-11-21-7-6-20(12-25(21)30-26(28)13-22)23-9-19(16-33)14-29-15-23/h3-7,9-12,14-15,33H,2,8,13,16-17H2,1H3,(H2,28,30)
InChIKeyYTXZWQZMKQJRGQ-UHFFFAOYSA-N
XLogP4.30
TPSA144.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-N-[(3-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-N-[(3-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide (CID 176640002) is 2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-N-[(3-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-N-[(3-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-N-[(3-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide is CCCN(OCc1cccc([N+](=O)[O-])c1)C(=O)C1=Cc2ccc(-c3cncc(CO)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-N-[(3-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is YTXZWQZMKQJRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-2-8-31(37-17-18-4-3-5-24(10-18)32(35)36)27(34)22-11-21-7-6-20(12-25(21)30-26(28)13-22)23-9-19(16-33)14-29-15-23/h3-7,9-12,14-15,33H,2,8,13,16-17H2,1H3,(H2,28,30).
What are the key properties of 2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-N-[(3-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-N-[(3-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 501.54 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-N-[(3-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 176640002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).