N-[2-[5-[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxopyridazin-1-yl]ethyl]-N-phenylcyclopropanecarboxamide

C27H30ClN5O3 — CID 142690649

IUPACN-[2-[5-[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxopyridazin-1-yl]ethyl]-N-phenylcyclopropanecarboxamide
SMILESCc1cnn(CCN(C(=O)C2CC2)c2ccccc2)c(=O)c1CC(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C27H30ClN5O3/c1-18-16-31-33(12-11-32(26(35)19-7-8-19)23-5-3-2-4-6-23)27(36)24(18)14-25(34)30-17-21-13-22(28)10-9-20(21)15-29/h2-6,9-10,13,16,19H,7-8,11-12,14-15,17,29H2,1H3,(H,30,34)
InChIKeyQXBWZSSPOLPHCI-UHFFFAOYSA-N
MW508.02 g/mol
LogP2.97
Rot. Bonds10

About N-[2-[5-[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxopyridazin-1-yl]ethyl]-N-phenylcyclopropanecarboxamide

N-[2-[5-[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxopyridazin-1-yl]ethyl]-N-phenylcyclopropanecarboxamide (PubChem CID 142690649) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is N-[2-[5-[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxopyridazin-1-yl]ethyl]-N-phenylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[5-[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxopyridazin-1-yl]ethyl]-N-phenylcyclopropanecarboxamide
PubChem CID142690649
Molecular FormulaC27H30ClN5O3
Molecular Weight508.02 g/mol
Exact Mass507.20
IUPAC NameN-[2-[5-[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxopyridazin-1-yl]ethyl]-N-phenylcyclopropanecarboxamide
SMILESCc1cnn(CCN(C(=O)C2CC2)c2ccccc2)c(=O)c1CC(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C27H30ClN5O3/c1-18-16-31-33(12-11-32(26(35)19-7-8-19)23-5-3-2-4-6-23)27(36)24(18)14-25(34)30-17-21-13-22(28)10-9-20(21)15-29/h2-6,9-10,13,16,19H,7-8,11-12,14-15,17,29H2,1H3,(H,30,34)
InChIKeyQXBWZSSPOLPHCI-UHFFFAOYSA-N
XLogP2.97
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.02
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxopyridazin-1-yl]ethyl]-N-phenylcyclopropanecarboxamide?
The IUPAC name of N-[2-[5-[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxopyridazin-1-yl]ethyl]-N-phenylcyclopropanecarboxamide (CID 142690649) is N-[2-[5-[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxopyridazin-1-yl]ethyl]-N-phenylcyclopropanecarboxamide.
What is the SMILES notation for N-[2-[5-[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxopyridazin-1-yl]ethyl]-N-phenylcyclopropanecarboxamide?
The canonical SMILES for N-[2-[5-[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxopyridazin-1-yl]ethyl]-N-phenylcyclopropanecarboxamide is Cc1cnn(CCN(C(=O)C2CC2)c2ccccc2)c(=O)c1CC(=O)NCc1cc(Cl)ccc1CN.
What is the InChIKey of N-[2-[5-[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxopyridazin-1-yl]ethyl]-N-phenylcyclopropanecarboxamide?
The InChIKey is QXBWZSSPOLPHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-18-16-31-33(12-11-32(26(35)19-7-8-19)23-5-3-2-4-6-23)27(36)24(18)14-25(34)30-17-21-13-22(28)10-9-20(21)15-29/h2-6,9-10,13,16,19H,7-8,11-12,14-15,17,29H2,1H3,(H,30,34).
What are the key properties of N-[2-[5-[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxopyridazin-1-yl]ethyl]-N-phenylcyclopropanecarboxamide?
N-[2-[5-[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxopyridazin-1-yl]ethyl]-N-phenylcyclopropanecarboxamide has a molecular weight of 508.02 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxopyridazin-1-yl]ethyl]-N-phenylcyclopropanecarboxamide is sourced from PubChem (CID 142690649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).