N-ethyl-N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

C27H33N5 — CID 70924166

IUPACN-ethyl-N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESCCNCCCCN(Cc1nccc2c1[nH]c1ccccc12)[C@H]1CCCc2cccnc21
InChIInChI=1S/C27H33N5/c1-2-28-15-5-6-18-32(25-13-7-9-20-10-8-16-30-26(20)25)19-24-27-22(14-17-29-24)21-11-3-4-12-23(21)31-27/h3-4,8,10-12,14,16-17,25,28,31H,2,5-7,9,13,15,18-19H2,1H3/t25-/m0/s1
InChIKeyBEESWRLDHICVKS-VWLOTQADSA-N
MW427.60 g/mol
LogP5.38
Rot. Bonds9

About N-ethyl-N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

N-ethyl-N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (PubChem CID 70924166) has the molecular formula C27H33N5 and a molecular weight of 427.60 g/mol. Its IUPAC name is N-ethyl-N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN-ethyl-N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
PubChem CID70924166
Molecular FormulaC27H33N5
Molecular Weight427.60 g/mol
Exact Mass427.27
IUPAC NameN-ethyl-N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESCCNCCCCN(Cc1nccc2c1[nH]c1ccccc12)[C@H]1CCCc2cccnc21
InChIInChI=1S/C27H33N5/c1-2-28-15-5-6-18-32(25-13-7-9-20-10-8-16-30-26(20)25)19-24-27-22(14-17-29-24)21-11-3-4-12-23(21)31-27/h3-4,8,10-12,14,16-17,25,28,31H,2,5-7,9,13,15,18-19H2,1H3/t25-/m0/s1
InChIKeyBEESWRLDHICVKS-VWLOTQADSA-N
XLogP5.38
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.60
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The IUPAC name of N-ethyl-N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (CID 70924166) is N-ethyl-N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.
What is the SMILES notation for N-ethyl-N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The canonical SMILES for N-ethyl-N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is CCNCCCCN(Cc1nccc2c1[nH]c1ccccc12)[C@H]1CCCc2cccnc21.
What is the InChIKey of N-ethyl-N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The InChIKey is BEESWRLDHICVKS-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N5/c1-2-28-15-5-6-18-32(25-13-7-9-20-10-8-16-30-26(20)25)19-24-27-22(14-17-29-24)21-11-3-4-12-23(21)31-27/h3-4,8,10-12,14,16-17,25,28,31H,2,5-7,9,13,15,18-19H2,1H3/t25-/m0/s1.
What are the key properties of N-ethyl-N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
N-ethyl-N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine has a molecular weight of 427.60 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is sourced from PubChem (CID 70924166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).