[2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrol-3-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate

C30H29N5O3 — CID 129017372

IUPAC[2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrol-3-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
SMILESCc1cc(OC(=O)NCc2ccc3c(N)nccc3c2)c(C)n1Cc1ccc(Cn2ccccc2=O)cc1
InChIInChI=1S/C30H29N5O3/c1-20-15-27(38-30(37)33-17-24-10-11-26-25(16-24)12-13-32-29(26)31)21(2)35(20)19-23-8-6-22(7-9-23)18-34-14-4-3-5-28(34)36/h3-16H,17-19H2,1-2H3,(H2,31,32)(H,33,37)
InChIKeyHHAGECJDUFWNDP-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.78
Rot. Bonds7

About [2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrol-3-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate

[2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrol-3-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate (PubChem CID 129017372) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is [2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrol-3-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate.

Molecular Properties

Compound Name[2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrol-3-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
PubChem CID129017372
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Name[2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrol-3-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
SMILESCc1cc(OC(=O)NCc2ccc3c(N)nccc3c2)c(C)n1Cc1ccc(Cn2ccccc2=O)cc1
InChIInChI=1S/C30H29N5O3/c1-20-15-27(38-30(37)33-17-24-10-11-26-25(16-24)12-13-32-29(26)31)21(2)35(20)19-23-8-6-22(7-9-23)18-34-14-4-3-5-28(34)36/h3-16H,17-19H2,1-2H3,(H2,31,32)(H,33,37)
InChIKeyHHAGECJDUFWNDP-UHFFFAOYSA-N
XLogP4.78
TPSA104.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrol-3-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
The IUPAC name of [2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrol-3-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate (CID 129017372) is [2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrol-3-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate.
What is the SMILES notation for [2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrol-3-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
The canonical SMILES for [2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrol-3-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate is Cc1cc(OC(=O)NCc2ccc3c(N)nccc3c2)c(C)n1Cc1ccc(Cn2ccccc2=O)cc1.
What is the InChIKey of [2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrol-3-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
The InChIKey is HHAGECJDUFWNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-20-15-27(38-30(37)33-17-24-10-11-26-25(16-24)12-13-32-29(26)31)21(2)35(20)19-23-8-6-22(7-9-23)18-34-14-4-3-5-28(34)36/h3-16H,17-19H2,1-2H3,(H2,31,32)(H,33,37).
What are the key properties of [2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrol-3-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
[2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrol-3-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate has a molecular weight of 507.59 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrol-3-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate is sourced from PubChem (CID 129017372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).