N-[(3-chlorophenyl)-cyclopentylmethyl]-7-[(5-cyano-2-pyridinyl)methyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide

About N-[(3-chlorophenyl)-cyclopentylmethyl]-7-[(5-cyano-2-pyridinyl)methyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide

N-[(3-chlorophenyl)-cyclopentylmethyl]-7-[(5-cyano-2-pyridinyl)methyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide (PubChem CID 170579911) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is N-[(3-chlorophenyl)-cyclopentylmethyl]-7-[(5-cyano-2-pyridinyl)methyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide.

Molecular Properties

Compound Name	N-[(3-chlorophenyl)-cyclopentylmethyl]-7-[(5-cyano-2-pyridinyl)methyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide
PubChem CID	170579911
Molecular Formula	C26H26ClN5O3
Molecular Weight	491.98 g/mol
Exact Mass	491.17
IUPAC Name	N-[(3-chlorophenyl)-cyclopentylmethyl]-7-[(5-cyano-2-pyridinyl)methyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide
SMILES	N#Cc1ccc(CN2C(=O)NC3(CC(C(=O)NC(c4cccc(Cl)c4)C4CCCC4)C3)C2=O)nc1
InChI	InChI=1S/C26H26ClN5O3/c27-20-7-3-6-18(10-20)22(17-4-1-2-5-17)30-23(33)19-11-26(12-19)24(34)32(25(35)31-26)15-21-9-8-16(13-28)14-29-21/h3,6-10,14,17,19,22H,1-2,4-5,11-12,15H2,(H,30,33)(H,31,35)
InChIKey	XTHIWEXCBZAIPR-UHFFFAOYSA-N
XLogP	3.85
TPSA	115.19 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.98
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)-cyclopentylmethyl]-7-[(5-cyano-2-pyridinyl)methyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide?

The IUPAC name of N-[(3-chlorophenyl)-cyclopentylmethyl]-7-[(5-cyano-2-pyridinyl)methyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide (CID 170579911) is N-[(3-chlorophenyl)-cyclopentylmethyl]-7-[(5-cyano-2-pyridinyl)methyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide.

What is the SMILES notation for N-[(3-chlorophenyl)-cyclopentylmethyl]-7-[(5-cyano-2-pyridinyl)methyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide?

The canonical SMILES for N-[(3-chlorophenyl)-cyclopentylmethyl]-7-[(5-cyano-2-pyridinyl)methyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide is N#Cc1ccc(CN2C(=O)NC3(CC(C(=O)NC(c4cccc(Cl)c4)C4CCCC4)C3)C2=O)nc1.

What is the InChIKey of N-[(3-chlorophenyl)-cyclopentylmethyl]-7-[(5-cyano-2-pyridinyl)methyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide?

The InChIKey is XTHIWEXCBZAIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c27-20-7-3-6-18(10-20)22(17-4-1-2-5-17)30-23(33)19-11-26(12-19)24(34)32(25(35)31-26)15-21-9-8-16(13-28)14-29-21/h3,6-10,14,17,19,22H,1-2,4-5,11-12,15H2,(H,30,33)(H,31,35).

What are the key properties of N-[(3-chlorophenyl)-cyclopentylmethyl]-7-[(5-cyano-2-pyridinyl)methyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide?

N-[(3-chlorophenyl)-cyclopentylmethyl]-7-[(5-cyano-2-pyridinyl)methyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)-cyclopentylmethyl]-7-[(5-cyano-2-pyridinyl)methyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide is sourced from PubChem (CID 170579911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).