N-[6-[4-[(2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide

C23H30N4O2 — CID 42857578

IUPACN-[6-[4-[(2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3ccccc3O)CC2)nc1)C1CCCC1
InChIInChI=1S/C23H30N4O2/c28-21-9-4-3-8-19(21)17-26-12-5-13-27(15-14-26)22-11-10-20(16-24-22)25-23(29)18-6-1-2-7-18/h3-4,8-11,16,18,28H,1-2,5-7,12-15,17H2,(H,25,29)
InChIKeyMWBGDAINVSCZNR-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.63
Rot. Bonds5

About N-[6-[4-[(2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide

N-[6-[4-[(2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide (PubChem CID 42857578) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[6-[4-[(2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[6-[4-[(2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide
PubChem CID42857578
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-[6-[4-[(2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3ccccc3O)CC2)nc1)C1CCCC1
InChIInChI=1S/C23H30N4O2/c28-21-9-4-3-8-19(21)17-26-12-5-13-27(15-14-26)22-11-10-20(16-24-22)25-23(29)18-6-1-2-7-18/h3-4,8-11,16,18,28H,1-2,5-7,12-15,17H2,(H,25,29)
InChIKeyMWBGDAINVSCZNR-UHFFFAOYSA-N
XLogP3.63
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 46053995
N-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 42857574
N-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 46053907
N-[6-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 42850034
4-tert-butyl-N-[6-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 46053761
N-(6-piperidin-1-yl-3-pyridinyl)oxane-4-carboxamide
CID 30179936
N-[6-(4-benzylpiperidin-1-yl)-3-pyridinyl]cyclopropanecarboxamide
CID 113015446
1-benzyl-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-3-carboxamide
CID 55986688
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide
CID 113013105
N-cyclopentyl-1-[5-(cyclopropanecarbonylamino)-2-pyridinyl]piperidine-3-carboxamide
CID 50842519
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide
CID 46054009

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide?
The IUPAC name of N-[6-[4-[(2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide (CID 42857578) is N-[6-[4-[(2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[6-[4-[(2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide?
The canonical SMILES for N-[6-[4-[(2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide is O=C(Nc1ccc(N2CCCN(Cc3ccccc3O)CC2)nc1)C1CCCC1.
What is the InChIKey of N-[6-[4-[(2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide?
The InChIKey is MWBGDAINVSCZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c28-21-9-4-3-8-19(21)17-26-12-5-13-27(15-14-26)22-11-10-20(16-24-22)25-23(29)18-6-1-2-7-18/h3-4,8-11,16,18,28H,1-2,5-7,12-15,17H2,(H,25,29).
What are the key properties of N-[6-[4-[(2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide?
N-[6-[4-[(2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide has a molecular weight of 394.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide is sourced from PubChem (CID 42857578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).