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

C30H39N5O3 — CID 139269141

IUPACN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide
SMILESCC1CC(C)C(CNC(=O)c2cc3c(c(-c4ccc(N5CCNCC5)nc4)c2)OC2(CCCC2)C3)C(=O)N1
InChIInChI=1S/C30H39N5O3/c1-19-13-20(2)34-29(37)25(19)18-33-28(36)22-14-23-16-30(7-3-4-8-30)38-27(23)24(15-22)21-5-6-26(32-17-21)35-11-9-31-10-12-35/h5-6,14-15,17,19-20,25,31H,3-4,7-13,16,18H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyDBNGPWGZCUUCTE-UHFFFAOYSA-N
MW517.67 g/mol
LogP3.30
Rot. Bonds5

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

N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide (PubChem CID 139269141) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide
PubChem CID139269141
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC NameN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide
SMILESCC1CC(C)C(CNC(=O)c2cc3c(c(-c4ccc(N5CCNCC5)nc4)c2)OC2(CCCC2)C3)C(=O)N1
InChIInChI=1S/C30H39N5O3/c1-19-13-20(2)34-29(37)25(19)18-33-28(36)22-14-23-16-30(7-3-4-8-30)38-27(23)24(15-22)21-5-6-26(32-17-21)35-11-9-31-10-12-35/h5-6,14-15,17,19-20,25,31H,3-4,7-13,16,18H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyDBNGPWGZCUUCTE-UHFFFAOYSA-N
XLogP3.30
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide (CID 139269141) is N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide is CC1CC(C)C(CNC(=O)c2cc3c(c(-c4ccc(N5CCNCC5)nc4)c2)OC2(CCCC2)C3)C(=O)N1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide?
The InChIKey is DBNGPWGZCUUCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-19-13-20(2)34-29(37)25(19)18-33-28(36)22-14-23-16-30(7-3-4-8-30)38-27(23)24(15-22)21-5-6-26(32-17-21)35-11-9-31-10-12-35/h5-6,14-15,17,19-20,25,31H,3-4,7-13,16,18H2,1-2H3,(H,33,36)(H,34,37).
What are the key properties of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide?
N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide has a molecular weight of 517.67 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide is sourced from PubChem (CID 139269141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).