(S)-(1-methylbenzimidazol-2-yl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol

C30H31N3O — CID 67751592

IUPAC(S)-(1-methylbenzimidazol-2-yl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
SMILESCn1c([C@@H](O)C2CCN(CC34CC(c5ccccc53)c3ccccc34)CC2)nc2ccccc21
InChIInChI=1S/C30H31N3O/c1-32-27-13-7-6-12-26(27)31-29(32)28(34)20-14-16-33(17-15-20)19-30-18-23(21-8-2-4-10-24(21)30)22-9-3-5-11-25(22)30/h2-13,20,23,28,34H,14-19H2,1H3/t23?,28-,30?/m0/s1
InChIKeySSFWCGXKSDCCLI-IGIYDSRNSA-N
MW449.60 g/mol
LogP5.15
Rot. Bonds4

About (S)-(1-methylbenzimidazol-2-yl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol

(S)-(1-methylbenzimidazol-2-yl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol (PubChem CID 67751592) has the molecular formula C30H31N3O and a molecular weight of 449.60 g/mol. Its IUPAC name is (S)-(1-methylbenzimidazol-2-yl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name(S)-(1-methylbenzimidazol-2-yl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
PubChem CID67751592
Molecular FormulaC30H31N3O
Molecular Weight449.60 g/mol
Exact Mass449.25
IUPAC Name(S)-(1-methylbenzimidazol-2-yl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
SMILESCn1c([C@@H](O)C2CCN(CC34CC(c5ccccc53)c3ccccc34)CC2)nc2ccccc21
InChIInChI=1S/C30H31N3O/c1-32-27-13-7-6-12-26(27)31-29(32)28(34)20-14-16-33(17-15-20)19-30-18-23(21-8-2-4-10-24(21)30)22-9-3-5-11-25(22)30/h2-13,20,23,28,34H,14-19H2,1H3/t23?,28-,30?/m0/s1
InChIKeySSFWCGXKSDCCLI-IGIYDSRNSA-N
XLogP5.15
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (S)-(1-methylbenzimidazol-2-yl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol with MolForge

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Related Compounds

(R)-[1-[[(8R)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol
CID 66922921
(1R)-1-(1-methylbenzimidazol-2-yl)propan-1-ol
CID 40639273
1-(1-methylbenzimidazol-2-yl)butan-1-ol
CID 17027803
(1-methylbenzimidazol-2-yl)-naphthalen-1-ylmethanol
CID 2870493
4-pyridin-2-yl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol
CID 21480602
(2R)-N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-methoxypropanamide
CID 54569838
ethyl 2-hydroxy-2-(1-methylbenzimidazol-2-yl)acetate
CID 83441215
(S)-(4-ethoxyphenyl)-(1-methylbenzimidazol-2-yl)methanol
CID 797340
(R)-(4-ethoxyphenyl)-(1-methylbenzimidazol-2-yl)methanol
CID 797343
(2R)-N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-methoxy-2-phenylacetamide
CID 54258925
1-methyl-2-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzimidazole
CID 24815438
2-[[1-(1-methylbenzimidazol-2-yl)ethylamino]methyl]cyclohexan-1-ol
CID 64928260

Frequently Asked Questions

What is the IUPAC name of (S)-(1-methylbenzimidazol-2-yl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol?
The IUPAC name of (S)-(1-methylbenzimidazol-2-yl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol (CID 67751592) is (S)-(1-methylbenzimidazol-2-yl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol.
What is the SMILES notation for (S)-(1-methylbenzimidazol-2-yl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol?
The canonical SMILES for (S)-(1-methylbenzimidazol-2-yl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol is Cn1c([C@@H](O)C2CCN(CC34CC(c5ccccc53)c3ccccc34)CC2)nc2ccccc21.
What is the InChIKey of (S)-(1-methylbenzimidazol-2-yl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol?
The InChIKey is SSFWCGXKSDCCLI-IGIYDSRNSA-N. The full InChI is InChI=1S/C30H31N3O/c1-32-27-13-7-6-12-26(27)31-29(32)28(34)20-14-16-33(17-15-20)19-30-18-23(21-8-2-4-10-24(21)30)22-9-3-5-11-25(22)30/h2-13,20,23,28,34H,14-19H2,1H3/t23?,28-,30?/m0/s1.
What are the key properties of (S)-(1-methylbenzimidazol-2-yl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol?
(S)-(1-methylbenzimidazol-2-yl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol has a molecular weight of 449.60 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(1-methylbenzimidazol-2-yl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 67751592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).