tert-butyl N-methyl-N-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate

C29H38N8O3 — CID 146593146

IUPACtert-butyl N-methyl-N-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate
SMILESCCCn1cnnc1-c1cccc(N2Cc3c(cc(N4CCC[C@H]4C)nc3CN(C)C(=O)OC(C)(C)C)C2=O)n1
InChIInChI=1S/C29H38N8O3/c1-7-13-35-18-30-33-26(35)22-11-8-12-24(31-22)37-16-21-20(27(37)38)15-25(36-14-9-10-19(36)2)32-23(21)17-34(6)28(39)40-29(3,4)5/h8,11-12,15,18-19H,7,9-10,13-14,16-17H2,1-6H3/t19-/m1/s1
InChIKeyAHIMQHCBTYOQRM-LJQANCHMSA-N
MW546.68 g/mol
LogP4.66
Rot. Bonds7

About tert-butyl N-methyl-N-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate

tert-butyl N-methyl-N-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate (PubChem CID 146593146) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate
PubChem CID146593146
Molecular FormulaC29H38N8O3
Molecular Weight546.68 g/mol
Exact Mass546.31
IUPAC Nametert-butyl N-methyl-N-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate
SMILESCCCn1cnnc1-c1cccc(N2Cc3c(cc(N4CCC[C@H]4C)nc3CN(C)C(=O)OC(C)(C)C)C2=O)n1
InChIInChI=1S/C29H38N8O3/c1-7-13-35-18-30-33-26(35)22-11-8-12-24(31-22)37-16-21-20(27(37)38)15-25(36-14-9-10-19(36)2)32-23(21)17-34(6)28(39)40-29(3,4)5/h8,11-12,15,18-19H,7,9-10,13-14,16-17H2,1-6H3/t19-/m1/s1
InChIKeyAHIMQHCBTYOQRM-LJQANCHMSA-N
XLogP4.66
TPSA109.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-methyl-N-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate (CID 146593146) is tert-butyl N-methyl-N-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate is CCCn1cnnc1-c1cccc(N2Cc3c(cc(N4CCC[C@H]4C)nc3CN(C)C(=O)OC(C)(C)C)C2=O)n1.
What is the InChIKey of tert-butyl N-methyl-N-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate?
The InChIKey is AHIMQHCBTYOQRM-LJQANCHMSA-N. The full InChI is InChI=1S/C29H38N8O3/c1-7-13-35-18-30-33-26(35)22-11-8-12-24(31-22)37-16-21-20(27(37)38)15-25(36-14-9-10-19(36)2)32-23(21)17-34(6)28(39)40-29(3,4)5/h8,11-12,15,18-19H,7,9-10,13-14,16-17H2,1-6H3/t19-/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate?
tert-butyl N-methyl-N-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate has a molecular weight of 546.68 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate is sourced from PubChem (CID 146593146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).