N-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide

C23H29N5O3 — CID 42857574

IUPACN-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc1)C1CCCC1
InChIInChI=1S/C23H29N5O3/c29-23(19-4-1-2-5-19)25-20-8-11-22(24-16-20)27-13-3-12-26(14-15-27)17-18-6-9-21(10-7-18)28(30)31/h6-11,16,19H,1-5,12-15,17H2,(H,25,29)
InChIKeyIGERXQLLIJRWQG-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.83
Rot. Bonds6

About N-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide

N-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide (PubChem CID 42857574) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide
PubChem CID42857574
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC NameN-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc1)C1CCCC1
InChIInChI=1S/C23H29N5O3/c29-23(19-4-1-2-5-19)25-20-8-11-22(24-16-20)27-13-3-12-26(14-15-27)17-18-6-9-21(10-7-18)28(30)31/h6-11,16,19H,1-5,12-15,17H2,(H,25,29)
InChIKeyIGERXQLLIJRWQG-UHFFFAOYSA-N
XLogP3.83
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 42857695
N-[6-[4-[(2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 42857578
2-(4-nitrophenyl)-N-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 34080362
N-[6-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 46053995
2-fluoro-N-[6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42857384
1-[(4-nitrophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 9134208
2,2-dimethyl-N-[6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]propanamide
CID 46053898
1-benzyl-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-3-carboxamide
CID 55986688
(3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide
CID 29105857
N-(6-piperidin-1-yl-3-pyridinyl)oxane-4-carboxamide
CID 30179936
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide
CID 46054009
4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine
CID 134156687

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide?
The IUPAC name of N-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide (CID 42857574) is N-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide?
The canonical SMILES for N-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide is O=C(Nc1ccc(N2CCCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc1)C1CCCC1.
What is the InChIKey of N-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide?
The InChIKey is IGERXQLLIJRWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c29-23(19-4-1-2-5-19)25-20-8-11-22(24-16-20)27-13-3-12-26(14-15-27)17-18-6-9-21(10-7-18)28(30)31/h6-11,16,19H,1-5,12-15,17H2,(H,25,29).
What are the key properties of N-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide?
N-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide has a molecular weight of 423.52 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide is sourced from PubChem (CID 42857574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).