N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-2-ethylpyridine-3-carboxamide

C29H40N4O2 — CID 155791863

IUPACN-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-2-ethylpyridine-3-carboxamide
SMILESCCc1ncccc1C(=O)NC1CCC(CCN2CCc3ccc(OC4CCC4)nc3CC2)CC1
InChIInChI=1S/C29H40N4O2/c1-2-26-25(7-4-17-30-26)29(34)31-23-11-8-21(9-12-23)14-18-33-19-15-22-10-13-28(32-27(22)16-20-33)35-24-5-3-6-24/h4,7,10,13,17,21,23-24H,2-3,5-6,8-9,11-12,14-16,18-20H2,1H3,(H,31,34)
InChIKeyOBAPVKSFCPNRPS-UHFFFAOYSA-N
MW476.67 g/mol
LogP4.75
Rot. Bonds8

About N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-2-ethylpyridine-3-carboxamide

N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-2-ethylpyridine-3-carboxamide (PubChem CID 155791863) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-2-ethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-2-ethylpyridine-3-carboxamide
PubChem CID155791863
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC NameN-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-2-ethylpyridine-3-carboxamide
SMILESCCc1ncccc1C(=O)NC1CCC(CCN2CCc3ccc(OC4CCC4)nc3CC2)CC1
InChIInChI=1S/C29H40N4O2/c1-2-26-25(7-4-17-30-26)29(34)31-23-11-8-21(9-12-23)14-18-33-19-15-22-10-13-28(32-27(22)16-20-33)35-24-5-3-6-24/h4,7,10,13,17,21,23-24H,2-3,5-6,8-9,11-12,14-16,18-20H2,1H3,(H,31,34)
InChIKeyOBAPVKSFCPNRPS-UHFFFAOYSA-N
XLogP4.75
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-2-ethylpyridine-3-carboxamide?
The IUPAC name of N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-2-ethylpyridine-3-carboxamide (CID 155791863) is N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-2-ethylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-2-ethylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-2-ethylpyridine-3-carboxamide is CCc1ncccc1C(=O)NC1CCC(CCN2CCc3ccc(OC4CCC4)nc3CC2)CC1.
What is the InChIKey of N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-2-ethylpyridine-3-carboxamide?
The InChIKey is OBAPVKSFCPNRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-2-26-25(7-4-17-30-26)29(34)31-23-11-8-21(9-12-23)14-18-33-19-15-22-10-13-28(32-27(22)16-20-33)35-24-5-3-6-24/h4,7,10,13,17,21,23-24H,2-3,5-6,8-9,11-12,14-16,18-20H2,1H3,(H,31,34).
What are the key properties of N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-2-ethylpyridine-3-carboxamide?
N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-2-ethylpyridine-3-carboxamide has a molecular weight of 476.67 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-2-ethylpyridine-3-carboxamide is sourced from PubChem (CID 155791863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).