tert-butyl N-[2-[[4-(2,5-dimethylbenzimidazol-1-yl)-3-(hydroxymethyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate

C30H40N4O3 — CID 68509056

IUPACtert-butyl N-[2-[[4-(2,5-dimethylbenzimidazol-1-yl)-3-(hydroxymethyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate
SMILESCc1ccc2c(c1)nc(C)n2C1CCN(CC2Cc3ccc(NC(=O)OC(C)(C)C)cc3C2)CC1CO
InChIInChI=1S/C30H40N4O3/c1-19-6-9-28-26(12-19)31-20(2)34(28)27-10-11-33(17-24(27)18-35)16-21-13-22-7-8-25(15-23(22)14-21)32-29(36)37-30(3,4)5/h6-9,12,15,21,24,27,35H,10-11,13-14,16-18H2,1-5H3,(H,32,36)
InChIKeyRYIHAMWODLCDSP-UHFFFAOYSA-N
MW504.68 g/mol
LogP5.27
Rot. Bonds5

About tert-butyl N-[2-[[4-(2,5-dimethylbenzimidazol-1-yl)-3-(hydroxymethyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate

tert-butyl N-[2-[[4-(2,5-dimethylbenzimidazol-1-yl)-3-(hydroxymethyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate (PubChem CID 68509056) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(2,5-dimethylbenzimidazol-1-yl)-3-(hydroxymethyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(2,5-dimethylbenzimidazol-1-yl)-3-(hydroxymethyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate
PubChem CID68509056
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
IUPAC Nametert-butyl N-[2-[[4-(2,5-dimethylbenzimidazol-1-yl)-3-(hydroxymethyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate
SMILESCc1ccc2c(c1)nc(C)n2C1CCN(CC2Cc3ccc(NC(=O)OC(C)(C)C)cc3C2)CC1CO
InChIInChI=1S/C30H40N4O3/c1-19-6-9-28-26(12-19)31-20(2)34(28)27-10-11-33(17-24(27)18-35)16-21-13-22-7-8-25(15-23(22)14-21)32-29(36)37-30(3,4)5/h6-9,12,15,21,24,27,35H,10-11,13-14,16-18H2,1-5H3,(H,32,36)
InChIKeyRYIHAMWODLCDSP-UHFFFAOYSA-N
XLogP5.27
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-2-[[(3R,4R)-4-(2,5-dimethylbenzimidazol-1-yl)-3-hydroxypiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]cyclopropanecarboxamide
CID 71018106
[4-(2,5-dimethylbenzimidazol-1-yl)-1-[[(2S)-5-(2-methylpropanoylamino)-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-3-yl] methanesulfonate
CID 140512456
N-[(2R)-2-[[4-(2-ethyl-5-methylbenzimidazol-1-yl)-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanamide
CID 68884131
N-[2-[[(3R,4R)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanamide
CID 68849648
N-[(2R)-2-[[4-(2-chloro-5-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]cyclopropanecarboxamide
CID 91123086
2-[1-[(3R,4R)-1-[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]methyl]-3-methoxypiperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol
CID 68848039
2-[1-[(3S,4R)-1-[[(2R)-5-fluoro-2,3-dihydro-1H-inden-2-yl]methyl]-3-methoxypiperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol
CID 68848207
2-[(2R)-2-[[4-[2-(2-hydroxypropan-2-yl)-5-methylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanamide
CID 140554073
(2S)-2-[[(3R,4R)-4-[2-(1-hydroxypropyl)-5-methylbenzimidazol-1-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
CID 69259711
tert-butyl (3S,4S)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-hydroxypiperidine-1-carboxylate
CID 58852266
(2S)-2-[[(3R,4R)-3-methoxy-4-(5-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
CID 68507132
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(2,5-dimethylbenzimidazol-1-yl)-3-(hydroxymethyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-(2,5-dimethylbenzimidazol-1-yl)-3-(hydroxymethyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate (CID 68509056) is tert-butyl N-[2-[[4-(2,5-dimethylbenzimidazol-1-yl)-3-(hydroxymethyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(2,5-dimethylbenzimidazol-1-yl)-3-(hydroxymethyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(2,5-dimethylbenzimidazol-1-yl)-3-(hydroxymethyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate is Cc1ccc2c(c1)nc(C)n2C1CCN(CC2Cc3ccc(NC(=O)OC(C)(C)C)cc3C2)CC1CO.
What is the InChIKey of tert-butyl N-[2-[[4-(2,5-dimethylbenzimidazol-1-yl)-3-(hydroxymethyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate?
The InChIKey is RYIHAMWODLCDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-19-6-9-28-26(12-19)31-20(2)34(28)27-10-11-33(17-24(27)18-35)16-21-13-22-7-8-25(15-23(22)14-21)32-29(36)37-30(3,4)5/h6-9,12,15,21,24,27,35H,10-11,13-14,16-18H2,1-5H3,(H,32,36).
What are the key properties of tert-butyl N-[2-[[4-(2,5-dimethylbenzimidazol-1-yl)-3-(hydroxymethyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate?
tert-butyl N-[2-[[4-(2,5-dimethylbenzimidazol-1-yl)-3-(hydroxymethyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate has a molecular weight of 504.68 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-(2,5-dimethylbenzimidazol-1-yl)-3-(hydroxymethyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate is sourced from PubChem (CID 68509056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).