N-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide

C27H33N5O2 — CID 155518165

IUPACN-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1
InChIInChI=1S/C27H33N5O2/c1-2-3-8-24-30-27(13-4-5-14-27)25(33)32(24)17-20-9-11-23(12-10-20)29-26(34)31-18-22(19-31)21-7-6-15-28-16-21/h6-7,9-12,15-16,22H,2-5,8,13-14,17-19H2,1H3,(H,29,34)
InChIKeyXXKUQGKAHBPJIA-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.96
Rot. Bonds7

About N-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide

N-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide (PubChem CID 155518165) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
PubChem CID155518165
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC NameN-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1
InChIInChI=1S/C27H33N5O2/c1-2-3-8-24-30-27(13-4-5-14-27)25(33)32(24)17-20-9-11-23(12-10-20)29-26(34)31-18-22(19-31)21-7-6-15-28-16-21/h6-7,9-12,15-16,22H,2-5,8,13-14,17-19H2,1H3,(H,29,34)
InChIKeyXXKUQGKAHBPJIA-UHFFFAOYSA-N
XLogP4.96
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide?
The IUPAC name of N-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide (CID 155518165) is N-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide.
What is the SMILES notation for N-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide?
The canonical SMILES for N-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1.
What is the InChIKey of N-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide?
The InChIKey is XXKUQGKAHBPJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-2-3-8-24-30-27(13-4-5-14-27)25(33)32(24)17-20-9-11-23(12-10-20)29-26(34)31-18-22(19-31)21-7-6-15-28-16-21/h6-7,9-12,15-16,22H,2-5,8,13-14,17-19H2,1H3,(H,29,34).
What are the key properties of N-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide?
N-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide is sourced from PubChem (CID 155518165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).