N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-morpholin-4-ylpyrazole-4-carboxamide

C30H32N8O2 — CID 86345116

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-morpholin-4-ylpyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(N4CCOCC4)n3)cc2)c1
InChIInChI=1S/C30H32N8O2/c1-21-15-34-37(17-21)18-22-2-4-23(5-3-22)19-38-20-27(29(35-38)36-10-12-40-13-11-36)30(39)33-16-24-6-7-26-25(14-24)8-9-32-28(26)31/h2-9,14-15,17,20H,10-13,16,18-19H2,1H3,(H2,31,32)(H,33,39)
InChIKeyDWHBFTOTOHZYPK-UHFFFAOYSA-N
MW536.64 g/mol
LogP3.38
Rot. Bonds8

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-morpholin-4-ylpyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-morpholin-4-ylpyrazole-4-carboxamide (PubChem CID 86345116) has the molecular formula C30H32N8O2 and a molecular weight of 536.64 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-morpholin-4-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-morpholin-4-ylpyrazole-4-carboxamide
PubChem CID86345116
Molecular FormulaC30H32N8O2
Molecular Weight536.64 g/mol
Exact Mass536.26
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-morpholin-4-ylpyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(N4CCOCC4)n3)cc2)c1
InChIInChI=1S/C30H32N8O2/c1-21-15-34-37(17-21)18-22-2-4-23(5-3-22)19-38-20-27(29(35-38)36-10-12-40-13-11-36)30(39)33-16-24-6-7-26-25(14-24)8-9-32-28(26)31/h2-9,14-15,17,20H,10-13,16,18-19H2,1H3,(H2,31,32)(H,33,39)
InChIKeyDWHBFTOTOHZYPK-UHFFFAOYSA-N
XLogP3.38
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-morpholin-4-ylpyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-morpholin-4-ylpyrazole-4-carboxamide (CID 86345116) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-morpholin-4-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-morpholin-4-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-morpholin-4-ylpyrazole-4-carboxamide is Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(N4CCOCC4)n3)cc2)c1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-morpholin-4-ylpyrazole-4-carboxamide?
The InChIKey is DWHBFTOTOHZYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O2/c1-21-15-34-37(17-21)18-22-2-4-23(5-3-22)19-38-20-27(29(35-38)36-10-12-40-13-11-36)30(39)33-16-24-6-7-26-25(14-24)8-9-32-28(26)31/h2-9,14-15,17,20H,10-13,16,18-19H2,1H3,(H2,31,32)(H,33,39).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-morpholin-4-ylpyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-morpholin-4-ylpyrazole-4-carboxamide has a molecular weight of 536.64 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-morpholin-4-ylpyrazole-4-carboxamide is sourced from PubChem (CID 86345116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).