N-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]butyl]pyrido[1,2-a]azepine-3-carboxamide

C27H37N3O2 — CID 123658564

IUPACN-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]butyl]pyrido[1,2-a]azepine-3-carboxamide
SMILESO=C(NCCCCC1CCN(C(=O)C2CCCCC2)CC1)C1=CN2C=CC=CC=C2C=C1
InChIInChI=1S/C27H37N3O2/c31-26(24-13-14-25-12-5-2-8-18-30(25)21-24)28-17-7-6-9-22-15-19-29(20-16-22)27(32)23-10-3-1-4-11-23/h2,5,8,12-14,18,21-23H,1,3-4,6-7,9-11,15-17,19-20H2,(H,28,31)
InChIKeyFMRZAKFRRXSVEJ-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.81
Rot. Bonds7

About N-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]butyl]pyrido[1,2-a]azepine-3-carboxamide

N-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]butyl]pyrido[1,2-a]azepine-3-carboxamide (PubChem CID 123658564) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is N-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]butyl]pyrido[1,2-a]azepine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]butyl]pyrido[1,2-a]azepine-3-carboxamide
PubChem CID123658564
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC NameN-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]butyl]pyrido[1,2-a]azepine-3-carboxamide
SMILESO=C(NCCCCC1CCN(C(=O)C2CCCCC2)CC1)C1=CN2C=CC=CC=C2C=C1
InChIInChI=1S/C27H37N3O2/c31-26(24-13-14-25-12-5-2-8-18-30(25)21-24)28-17-7-6-9-22-15-19-29(20-16-22)27(32)23-10-3-1-4-11-23/h2,5,8,12-14,18,21-23H,1,3-4,6-7,9-11,15-17,19-20H2,(H,28,31)
InChIKeyFMRZAKFRRXSVEJ-UHFFFAOYSA-N
XLogP4.81
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-(3-piperidin-1-ylpropyl)acetamide
CID 46295224
1-(azepan-1-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethanone
CID 46295186
cyclohexyl-[4-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methanone
CID 53037979
N-[4-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-4-oxobutyl]benzamide
CID 46463757
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 46295214
N-(2-benzamidoethyl)-1-(cyclohexanecarbonyl)piperidine-4-carboxamide
CID 46104007
2-[1-(cycloheptanecarbonyl)piperidin-4-yl]acetic acid
CID 79614731
[4-(azepane-1-carbonyl)piperidin-1-yl]-cyclopentylmethanone
CID 134029844
N-[4-[1-[4-(trifluoromethyl)cyclohexanecarbonyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide
CID 140651901
cycloheptyl(pyrrolidin-1-yl)methanone
CID 62778687
cyclohexyl(piperidin-1-yl)methanone
CID 12760854
aziridin-1-yl(cyclohexyl)methanone
CID 2309619

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]butyl]pyrido[1,2-a]azepine-3-carboxamide?
The IUPAC name of N-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]butyl]pyrido[1,2-a]azepine-3-carboxamide (CID 123658564) is N-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]butyl]pyrido[1,2-a]azepine-3-carboxamide.
What is the SMILES notation for N-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]butyl]pyrido[1,2-a]azepine-3-carboxamide?
The canonical SMILES for N-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]butyl]pyrido[1,2-a]azepine-3-carboxamide is O=C(NCCCCC1CCN(C(=O)C2CCCCC2)CC1)C1=CN2C=CC=CC=C2C=C1.
What is the InChIKey of N-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]butyl]pyrido[1,2-a]azepine-3-carboxamide?
The InChIKey is FMRZAKFRRXSVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c31-26(24-13-14-25-12-5-2-8-18-30(25)21-24)28-17-7-6-9-22-15-19-29(20-16-22)27(32)23-10-3-1-4-11-23/h2,5,8,12-14,18,21-23H,1,3-4,6-7,9-11,15-17,19-20H2,(H,28,31).
What are the key properties of N-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]butyl]pyrido[1,2-a]azepine-3-carboxamide?
N-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]butyl]pyrido[1,2-a]azepine-3-carboxamide has a molecular weight of 435.61 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]butyl]pyrido[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 123658564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).