N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide

C30H32N6O — CID 86344562

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide
SMILESCCn1c(C(=O)NCc2ccc3c(N)nccc3c2)cc(C)c1Cc1ccc(Cn2cc(C)cn2)cc1
InChIInChI=1S/C30H32N6O/c1-4-36-27(15-22-5-7-23(8-6-22)19-35-18-20(2)16-34-35)21(3)13-28(36)30(37)33-17-24-9-10-26-25(14-24)11-12-32-29(26)31/h5-14,16,18H,4,15,17,19H2,1-3H3,(H2,31,32)(H,33,37)
InChIKeyBMLMQNFIWXYERL-UHFFFAOYSA-N
MW492.63 g/mol
LogP5.02
Rot. Bonds8

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide (PubChem CID 86344562) has the molecular formula C30H32N6O and a molecular weight of 492.63 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide
PubChem CID86344562
Molecular FormulaC30H32N6O
Molecular Weight492.63 g/mol
Exact Mass492.26
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide
SMILESCCn1c(C(=O)NCc2ccc3c(N)nccc3c2)cc(C)c1Cc1ccc(Cn2cc(C)cn2)cc1
InChIInChI=1S/C30H32N6O/c1-4-36-27(15-22-5-7-23(8-6-22)19-35-18-20(2)16-34-35)21(3)13-28(36)30(37)33-17-24-9-10-26-25(14-24)11-12-32-29(26)31/h5-14,16,18H,4,15,17,19H2,1-3H3,(H2,31,32)(H,33,37)
InChIKeyBMLMQNFIWXYERL-UHFFFAOYSA-N
XLogP5.02
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide (CID 86344562) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide is CCn1c(C(=O)NCc2ccc3c(N)nccc3c2)cc(C)c1Cc1ccc(Cn2cc(C)cn2)cc1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide?
The InChIKey is BMLMQNFIWXYERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O/c1-4-36-27(15-22-5-7-23(8-6-22)19-35-18-20(2)16-34-35)21(3)13-28(36)30(37)33-17-24-9-10-26-25(14-24)11-12-32-29(26)31/h5-14,16,18H,4,15,17,19H2,1-3H3,(H2,31,32)(H,33,37).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide has a molecular weight of 492.63 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 86344562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).