tert-butyl N-[4-methyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]carbamate

C30H36N6O3 — CID 135992185

IUPACtert-butyl N-[4-methyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)cncc1-c1ccc2c(c1)c(-c1nc3c([nH]1)CCCC3)nn2C1CCCCO1
InChIInChI=1S/C30H36N6O3/c1-18-21(16-31-17-24(18)34-29(37)39-30(2,3)4)19-12-13-25-20(15-19)27(35-36(25)26-11-7-8-14-38-26)28-32-22-9-5-6-10-23(22)33-28/h12-13,15-17,26H,5-11,14H2,1-4H3,(H,32,33)(H,34,37)
InChIKeyYCYRONBRSPZSRH-UHFFFAOYSA-N
MW528.66 g/mol
LogP6.72
Rot. Bonds4

About tert-butyl N-[4-methyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]carbamate

tert-butyl N-[4-methyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]carbamate (PubChem CID 135992185) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]carbamate
PubChem CID135992185
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Nametert-butyl N-[4-methyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)cncc1-c1ccc2c(c1)c(-c1nc3c([nH]1)CCCC3)nn2C1CCCCO1
InChIInChI=1S/C30H36N6O3/c1-18-21(16-31-17-24(18)34-29(37)39-30(2,3)4)19-12-13-25-20(15-19)27(35-36(25)26-11-7-8-14-38-26)28-32-22-9-5-6-10-23(22)33-28/h12-13,15-17,26H,5-11,14H2,1-4H3,(H,32,33)(H,34,37)
InChIKeyYCYRONBRSPZSRH-UHFFFAOYSA-N
XLogP6.72
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]carbamate (CID 135992185) is tert-butyl N-[4-methyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]carbamate is Cc1c(NC(=O)OC(C)(C)C)cncc1-c1ccc2c(c1)c(-c1nc3c([nH]1)CCCC3)nn2C1CCCCO1.
What is the InChIKey of tert-butyl N-[4-methyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]carbamate?
The InChIKey is YCYRONBRSPZSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-18-21(16-31-17-24(18)34-29(37)39-30(2,3)4)19-12-13-25-20(15-19)27(35-36(25)26-11-7-8-14-38-26)28-32-22-9-5-6-10-23(22)33-28/h12-13,15-17,26H,5-11,14H2,1-4H3,(H,32,33)(H,34,37).
What are the key properties of tert-butyl N-[4-methyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]carbamate?
tert-butyl N-[4-methyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]carbamate has a molecular weight of 528.66 g/mol, XLogP of 6.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-5-[1-(oxan-2-yl)-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-5-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 135992185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).