N-(oxan-4-yl)-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide

C35H45N7O2 — CID 59176485

IUPACN-(oxan-4-yl)-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide
SMILESO=C(Cn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21)NC1CCOCC1
InChIInChI=1S/C35H45N7O2/c43-33(39-27-12-22-44-23-13-27)25-42-31-9-2-1-8-28(31)29-11-15-37-30(35(29)42)24-41(19-5-18-40-20-16-36-17-21-40)32-10-3-6-26-7-4-14-38-34(26)32/h1-2,4,7-9,11,14-15,27,32,36H,3,5-6,10,12-13,16-25H2,(H,39,43)/t32-/m0/s1
InChIKeySXOHHHOAPGKUHV-YTTGMZPUSA-N
MW595.79 g/mol
LogP4.05
Rot. Bonds10

About N-(oxan-4-yl)-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide

N-(oxan-4-yl)-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide (PubChem CID 59176485) has the molecular formula C35H45N7O2 and a molecular weight of 595.79 g/mol. Its IUPAC name is N-(oxan-4-yl)-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide.

Molecular Properties

Compound NameN-(oxan-4-yl)-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide
PubChem CID59176485
Molecular FormulaC35H45N7O2
Molecular Weight595.79 g/mol
Exact Mass595.36
IUPAC NameN-(oxan-4-yl)-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide
SMILESO=C(Cn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21)NC1CCOCC1
InChIInChI=1S/C35H45N7O2/c43-33(39-27-12-22-44-23-13-27)25-42-31-9-2-1-8-28(31)29-11-15-37-30(35(29)42)24-41(19-5-18-40-20-16-36-17-21-40)32-10-3-6-26-7-4-14-38-34(26)32/h1-2,4,7-9,11,14-15,27,32,36H,3,5-6,10,12-13,16-25H2,(H,39,43)/t32-/m0/s1
InChIKeySXOHHHOAPGKUHV-YTTGMZPUSA-N
XLogP4.05
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.79
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide?
The IUPAC name of N-(oxan-4-yl)-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide (CID 59176485) is N-(oxan-4-yl)-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide.
What is the SMILES notation for N-(oxan-4-yl)-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide?
The canonical SMILES for N-(oxan-4-yl)-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide is O=C(Cn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21)NC1CCOCC1.
What is the InChIKey of N-(oxan-4-yl)-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide?
The InChIKey is SXOHHHOAPGKUHV-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H45N7O2/c43-33(39-27-12-22-44-23-13-27)25-42-31-9-2-1-8-28(31)29-11-15-37-30(35(29)42)24-41(19-5-18-40-20-16-36-17-21-40)32-10-3-6-26-7-4-14-38-34(26)32/h1-2,4,7-9,11,14-15,27,32,36H,3,5-6,10,12-13,16-25H2,(H,39,43)/t32-/m0/s1.
What are the key properties of N-(oxan-4-yl)-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide?
N-(oxan-4-yl)-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide has a molecular weight of 595.79 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide is sourced from PubChem (CID 59176485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).