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

C29H39N5O3 — CID 139269132

IUPACN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide
SMILESCCC1(C)Cc2cc(C(=O)NCC3C(=O)NC(C)CC3C)cc(-c3ccc(N4CCNCC4)nc3)c2O1
InChIInChI=1S/C29H39N5O3/c1-5-29(4)15-22-13-21(27(35)32-17-24-18(2)12-19(3)33-28(24)36)14-23(26(22)37-29)20-6-7-25(31-16-20)34-10-8-30-9-11-34/h6-7,13-14,16,18-19,24,30H,5,8-12,15,17H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyULDWEGCCRMOFGP-UHFFFAOYSA-N
MW505.66 g/mol
LogP3.15
Rot. Bonds6

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

N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide (PubChem CID 139269132) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide
PubChem CID139269132
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC NameN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide
SMILESCCC1(C)Cc2cc(C(=O)NCC3C(=O)NC(C)CC3C)cc(-c3ccc(N4CCNCC4)nc3)c2O1
InChIInChI=1S/C29H39N5O3/c1-5-29(4)15-22-13-21(27(35)32-17-24-18(2)12-19(3)33-28(24)36)14-23(26(22)37-29)20-6-7-25(31-16-20)34-10-8-30-9-11-34/h6-7,13-14,16,18-19,24,30H,5,8-12,15,17H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyULDWEGCCRMOFGP-UHFFFAOYSA-N
XLogP3.15
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

1-(3,5-Dimethyl-4-methoxybenzoyl)-4-[3-[(1-methylethyl)amino]-2-pyridinyl]piperazine
CID 455376
5-methoxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 10763976
N-(2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 11293575
(2-amino-4-pyridinyl)-[9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 44598121
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46866401
(S)-N-(4-aminobutyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46866402
(S)-N-isobutyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886114
(S)-N-(cyclopropylmethyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886115
(S)-N-(2-methoxyethyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886116
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-((tetrahydro-2H-pyran-4-yl)methyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886117
(S)-4-((N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamido)methyl)piperidine-1-carboxamide
CID 46886134
N-(2-(4-hydroxycyclohexylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886192

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide (CID 139269132) is N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide is CCC1(C)Cc2cc(C(=O)NCC3C(=O)NC(C)CC3C)cc(-c3ccc(N4CCNCC4)nc3)c2O1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide?
The InChIKey is ULDWEGCCRMOFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-5-29(4)15-22-13-21(27(35)32-17-24-18(2)12-19(3)33-28(24)36)14-23(26(22)37-29)20-6-7-25(31-16-20)34-10-8-30-9-11-34/h6-7,13-14,16,18-19,24,30H,5,8-12,15,17H2,1-4H3,(H,32,35)(H,33,36).
What are the key properties of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide?
N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 3.15, 6 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]-2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide is sourced from PubChem (CID 139269132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).