tert-butyl N-[2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]carbamate

C27H36N6O4 — CID 24799804

IUPACtert-butyl N-[2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]carbamate
SMILESCc1ccc(O)c(Cn2c(NC3CCN(CCNC(=O)OC(C)(C)C)CC3)nc3ccc(C=O)cc32)n1
InChIInChI=1S/C27H36N6O4/c1-18-5-8-24(35)22(29-18)16-33-23-15-19(17-34)6-7-21(23)31-25(33)30-20-9-12-32(13-10-20)14-11-28-26(36)37-27(2,3)4/h5-8,15,17,20,35H,9-14,16H2,1-4H3,(H,28,36)(H,30,31)
InChIKeyRJBBEQHWWJUXBG-UHFFFAOYSA-N
MW508.62 g/mol
LogP3.71
Rot. Bonds8

About tert-butyl N-[2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]carbamate (PubChem CID 24799804) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]carbamate
PubChem CID24799804
Molecular FormulaC27H36N6O4
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Nametert-butyl N-[2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]carbamate
SMILESCc1ccc(O)c(Cn2c(NC3CCN(CCNC(=O)OC(C)(C)C)CC3)nc3ccc(C=O)cc32)n1
InChIInChI=1S/C27H36N6O4/c1-18-5-8-24(35)22(29-18)16-33-23-15-19(17-34)6-7-21(23)31-25(33)30-20-9-12-32(13-10-20)14-11-28-26(36)37-27(2,3)4/h5-8,15,17,20,35H,9-14,16H2,1-4H3,(H,28,36)(H,30,31)
InChIKeyRJBBEQHWWJUXBG-UHFFFAOYSA-N
XLogP3.71
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]carbamate (CID 24799804) is tert-butyl N-[2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]carbamate is Cc1ccc(O)c(Cn2c(NC3CCN(CCNC(=O)OC(C)(C)C)CC3)nc3ccc(C=O)cc32)n1.
What is the InChIKey of tert-butyl N-[2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]carbamate?
The InChIKey is RJBBEQHWWJUXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-18-5-8-24(35)22(29-18)16-33-23-15-19(17-34)6-7-21(23)31-25(33)30-20-9-12-32(13-10-20)14-11-28-26(36)37-27(2,3)4/h5-8,15,17,20,35H,9-14,16H2,1-4H3,(H,28,36)(H,30,31).
What are the key properties of tert-butyl N-[2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]carbamate has a molecular weight of 508.62 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 24799804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).