4-[3-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propyl]piperazin-2-one

C31H39N7O — CID 59176413

IUPAC4-[3-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propyl]piperazin-2-one
SMILESNCCCn1c2ccccc2c2ccnc(CN(CCCN3CCNC(=O)C3)[C@H]3CCCc4cccnc43)c21
InChIInChI=1S/C31H39N7O/c32-13-5-19-38-27-10-2-1-9-24(27)25-12-15-33-26(31(25)38)21-37(18-6-17-36-20-16-34-29(39)22-36)28-11-3-7-23-8-4-14-35-30(23)28/h1-2,4,8-10,12,14-15,28H,3,5-7,11,13,16-22,32H2,(H,34,39)/t28-/m0/s1
InChIKeyMBBNVMFTQPOESS-NDEPHWFRSA-N
MW525.70 g/mol
LogP3.63
Rot. Bonds10

About 4-[3-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propyl]piperazin-2-one

4-[3-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propyl]piperazin-2-one (PubChem CID 59176413) has the molecular formula C31H39N7O and a molecular weight of 525.70 g/mol. Its IUPAC name is 4-[3-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propyl]piperazin-2-one
PubChem CID59176413
Molecular FormulaC31H39N7O
Molecular Weight525.70 g/mol
Exact Mass525.32
IUPAC Name4-[3-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propyl]piperazin-2-one
SMILESNCCCn1c2ccccc2c2ccnc(CN(CCCN3CCNC(=O)C3)[C@H]3CCCc4cccnc43)c21
InChIInChI=1S/C31H39N7O/c32-13-5-19-38-27-10-2-1-9-24(27)25-12-15-33-26(31(25)38)21-37(18-6-17-36-20-16-34-29(39)22-36)28-11-3-7-23-8-4-14-35-30(23)28/h1-2,4,8-10,12,14-15,28H,3,5-7,11,13,16-22,32H2,(H,34,39)/t28-/m0/s1
InChIKeyMBBNVMFTQPOESS-NDEPHWFRSA-N
XLogP3.63
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.70
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propyl]piperazin-2-one?
The IUPAC name of 4-[3-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propyl]piperazin-2-one (CID 59176413) is 4-[3-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propyl]piperazin-2-one.
What is the SMILES notation for 4-[3-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propyl]piperazin-2-one?
The canonical SMILES for 4-[3-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propyl]piperazin-2-one is NCCCn1c2ccccc2c2ccnc(CN(CCCN3CCNC(=O)C3)[C@H]3CCCc4cccnc43)c21.
What is the InChIKey of 4-[3-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propyl]piperazin-2-one?
The InChIKey is MBBNVMFTQPOESS-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H39N7O/c32-13-5-19-38-27-10-2-1-9-24(27)25-12-15-33-26(31(25)38)21-37(18-6-17-36-20-16-34-29(39)22-36)28-11-3-7-23-8-4-14-35-30(23)28/h1-2,4,8-10,12,14-15,28H,3,5-7,11,13,16-22,32H2,(H,34,39)/t28-/m0/s1.
What are the key properties of 4-[3-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propyl]piperazin-2-one?
4-[3-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propyl]piperazin-2-one has a molecular weight of 525.70 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propyl]piperazin-2-one is sourced from PubChem (CID 59176413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).