N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-methoxy-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide

C27H29N3O4 — CID 118096664

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-methoxy-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc3c2OC2(CCCC2)C3)cn1
InChIInChI=1S/C27H29N3O4/c1-16-10-17(2)30-26(32)22(16)15-29-25(31)19-11-20-13-27(8-4-5-9-27)34-24(20)21(12-19)18-6-7-23(33-3)28-14-18/h6-7,10-12,14H,4-5,8-9,13,15H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyBSPSVCZCZLQCET-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.24
Rot. Bonds5

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-methoxy-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-methoxy-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide (PubChem CID 118096664) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-methoxy-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-methoxy-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide
PubChem CID118096664
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-methoxy-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc3c2OC2(CCCC2)C3)cn1
InChIInChI=1S/C27H29N3O4/c1-16-10-17(2)30-26(32)22(16)15-29-25(31)19-11-20-13-27(8-4-5-9-27)34-24(20)21(12-19)18-6-7-23(33-3)28-14-18/h6-7,10-12,14H,4-5,8-9,13,15H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyBSPSVCZCZLQCET-UHFFFAOYSA-N
XLogP4.24
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-methoxy-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-methoxy-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide (CID 118096664) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-methoxy-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-methoxy-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-methoxy-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide is COc1ccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc3c2OC2(CCCC2)C3)cn1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-methoxy-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide?
The InChIKey is BSPSVCZCZLQCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-16-10-17(2)30-26(32)22(16)15-29-25(31)19-11-20-13-27(8-4-5-9-27)34-24(20)21(12-19)18-6-7-23(33-3)28-14-18/h6-7,10-12,14H,4-5,8-9,13,15H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-methoxy-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-methoxy-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-methoxy-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide is sourced from PubChem (CID 118096664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).