tert-butyl N-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate

C30H38N6O2 — CID 146437141

IUPACtert-butyl N-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate
SMILESCc1nn(C(C)C)c(C)c1-c1nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)OC(C)(C)C)c2[nH]1
InChIInChI=1S/C30H38N6O2/c1-17(2)36-19(4)25(18(3)35-36)27-33-26-23(14-15-31-28(26)34-27)21-12-13-22-20(16-21)10-8-9-11-24(22)32-29(37)38-30(5,6)7/h12-17,24H,8-11H2,1-7H3,(H,32,37)(H,31,33,34)
InChIKeyWFAVFHPOQXJOGT-UHFFFAOYSA-N
MW514.67 g/mol
LogP6.98
Rot. Bonds4

About tert-butyl N-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate

tert-butyl N-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate (PubChem CID 146437141) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate
PubChem CID146437141
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC Nametert-butyl N-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate
SMILESCc1nn(C(C)C)c(C)c1-c1nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)OC(C)(C)C)c2[nH]1
InChIInChI=1S/C30H38N6O2/c1-17(2)36-19(4)25(18(3)35-36)27-33-26-23(14-15-31-28(26)34-27)21-12-13-22-20(16-21)10-8-9-11-24(22)32-29(37)38-30(5,6)7/h12-17,24H,8-11H2,1-7H3,(H,32,37)(H,31,33,34)
InChIKeyWFAVFHPOQXJOGT-UHFFFAOYSA-N
XLogP6.98
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate (CID 146437141) is tert-butyl N-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate is Cc1nn(C(C)C)c(C)c1-c1nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)OC(C)(C)C)c2[nH]1.
What is the InChIKey of tert-butyl N-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate?
The InChIKey is WFAVFHPOQXJOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-17(2)36-19(4)25(18(3)35-36)27-33-26-23(14-15-31-28(26)34-27)21-12-13-22-20(16-21)10-8-9-11-24(22)32-29(37)38-30(5,6)7/h12-17,24H,8-11H2,1-7H3,(H,32,37)(H,31,33,34).
What are the key properties of tert-butyl N-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate?
tert-butyl N-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate has a molecular weight of 514.67 g/mol, XLogP of 6.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate is sourced from PubChem (CID 146437141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).