(2-ethyl-1H-benzimidazol-4-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone

C25H31N5O — CID 173463601

IUPAC(2-ethyl-1H-benzimidazol-4-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESCCc1nc2c(C(=O)N3CCC4(CCN(Cc5cccnc5)CC4)CC3)cccc2[nH]1
InChIInChI=1S/C25H31N5O/c1-2-22-27-21-7-3-6-20(23(21)28-22)24(31)30-15-10-25(11-16-30)8-13-29(14-9-25)18-19-5-4-12-26-17-19/h3-7,12,17H,2,8-11,13-16,18H2,1H3,(H,27,28)
InChIKeyVQMANGKHRXOHCM-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.04
Rot. Bonds4

About (2-ethyl-1H-benzimidazol-4-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone

(2-ethyl-1H-benzimidazol-4-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone (PubChem CID 173463601) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is (2-ethyl-1H-benzimidazol-4-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-1H-benzimidazol-4-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
PubChem CID173463601
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name(2-ethyl-1H-benzimidazol-4-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESCCc1nc2c(C(=O)N3CCC4(CCN(Cc5cccnc5)CC4)CC3)cccc2[nH]1
InChIInChI=1S/C25H31N5O/c1-2-22-27-21-7-3-6-20(23(21)28-22)24(31)30-15-10-25(11-16-30)8-13-29(14-9-25)18-19-5-4-12-26-17-19/h3-7,12,17H,2,8-11,13-16,18H2,1H3,(H,27,28)
InChIKeyVQMANGKHRXOHCM-UHFFFAOYSA-N
XLogP4.04
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 131686812
(2-methylimidazo[1,2-a]pyridin-3-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 131691846
(3-hydroxycyclobutyl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 131686523
(2,3-dichlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19574158
1-[9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-pyridin-3-ylethanone
CID 97370728
9-[(4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370659
(2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572564
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[2-(tetrazolidin-5-yl)phenyl]methanone
CID 133108283
N-[[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1H-benzimidazol-2-yl]methyl]benzenesulfonamide
CID 123778350
(4,5-dibromo-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572698
(8-hydroxyquinolin-7-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 167791873
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(3-ethyl-4-pyridinyl)methanone
CID 86806429

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1H-benzimidazol-4-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The IUPAC name of (2-ethyl-1H-benzimidazol-4-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone (CID 173463601) is (2-ethyl-1H-benzimidazol-4-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone.
What is the SMILES notation for (2-ethyl-1H-benzimidazol-4-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The canonical SMILES for (2-ethyl-1H-benzimidazol-4-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone is CCc1nc2c(C(=O)N3CCC4(CCN(Cc5cccnc5)CC4)CC3)cccc2[nH]1.
What is the InChIKey of (2-ethyl-1H-benzimidazol-4-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The InChIKey is VQMANGKHRXOHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-2-22-27-21-7-3-6-20(23(21)28-22)24(31)30-15-10-25(11-16-30)8-13-29(14-9-25)18-19-5-4-12-26-17-19/h3-7,12,17H,2,8-11,13-16,18H2,1H3,(H,27,28).
What are the key properties of (2-ethyl-1H-benzimidazol-4-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
(2-ethyl-1H-benzimidazol-4-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone has a molecular weight of 417.56 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1H-benzimidazol-4-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone is sourced from PubChem (CID 173463601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).