tert-butyl N-[3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]phenyl]carbamate

C29H32N6O3 — CID 146012493

IUPACtert-butyl N-[3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]phenyl]carbamate
SMILESCc1cc(Cn2c3c(c(-c4cccc(NC(=O)OC(C)(C)C)c4)c2-c2ccncc2)C(=O)NCC3)n(C)n1
InChIInChI=1S/C29H32N6O3/c1-18-15-22(34(5)33-18)17-35-23-11-14-31-27(36)25(23)24(26(35)19-9-12-30-13-10-19)20-7-6-8-21(16-20)32-28(37)38-29(2,3)4/h6-10,12-13,15-16H,11,14,17H2,1-5H3,(H,31,36)(H,32,37)
InChIKeyHLSNQTBNUHWESY-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.94
Rot. Bonds5

About tert-butyl N-[3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]phenyl]carbamate

tert-butyl N-[3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]phenyl]carbamate (PubChem CID 146012493) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]phenyl]carbamate
PubChem CID146012493
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Nametert-butyl N-[3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]phenyl]carbamate
SMILESCc1cc(Cn2c3c(c(-c4cccc(NC(=O)OC(C)(C)C)c4)c2-c2ccncc2)C(=O)NCC3)n(C)n1
InChIInChI=1S/C29H32N6O3/c1-18-15-22(34(5)33-18)17-35-23-11-14-31-27(36)25(23)24(26(35)19-9-12-30-13-10-19)20-7-6-8-21(16-20)32-28(37)38-29(2,3)4/h6-10,12-13,15-16H,11,14,17H2,1-5H3,(H,31,36)(H,32,37)
InChIKeyHLSNQTBNUHWESY-UHFFFAOYSA-N
XLogP4.94
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]phenyl]carbamate (CID 146012493) is tert-butyl N-[3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]phenyl]carbamate is Cc1cc(Cn2c3c(c(-c4cccc(NC(=O)OC(C)(C)C)c4)c2-c2ccncc2)C(=O)NCC3)n(C)n1.
What is the InChIKey of tert-butyl N-[3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]phenyl]carbamate?
The InChIKey is HLSNQTBNUHWESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-18-15-22(34(5)33-18)17-35-23-11-14-31-27(36)25(23)24(26(35)19-9-12-30-13-10-19)20-7-6-8-21(16-20)32-28(37)38-29(2,3)4/h6-10,12-13,15-16H,11,14,17H2,1-5H3,(H,31,36)(H,32,37).
What are the key properties of tert-butyl N-[3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]phenyl]carbamate?
tert-butyl N-[3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]phenyl]carbamate has a molecular weight of 512.61 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-3-yl]phenyl]carbamate is sourced from PubChem (CID 146012493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).