2,2-dimethyl-1-[4-[3-[9H-pyrido[3,4-b]indol-1-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one

C33H42N6O — CID 70924193

IUPAC2,2-dimethyl-1-[4-[3-[9H-pyrido[3,4-b]indol-1-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCN(CCCN(Cc2nccc3c2[nH]c2ccccc23)C2CCCc3cccnc32)CC1
InChIInChI=1S/C33H42N6O/c1-33(2,3)32(40)38-21-19-37(20-22-38)17-8-18-39(29-13-6-9-24-10-7-15-35-30(24)29)23-28-31-26(14-16-34-28)25-11-4-5-12-27(25)36-31/h4-5,7,10-12,14-16,29,36H,6,8-9,13,17-23H2,1-3H3
InChIKeyJMPGXUGRSGZPNC-UHFFFAOYSA-N
MW538.74 g/mol
LogP5.57
Rot. Bonds7

About 2,2-dimethyl-1-[4-[3-[9H-pyrido[3,4-b]indol-1-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[4-[3-[9H-pyrido[3,4-b]indol-1-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one (PubChem CID 70924193) has the molecular formula C33H42N6O and a molecular weight of 538.74 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[3-[9H-pyrido[3,4-b]indol-1-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[3-[9H-pyrido[3,4-b]indol-1-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one
PubChem CID70924193
Molecular FormulaC33H42N6O
Molecular Weight538.74 g/mol
Exact Mass538.34
IUPAC Name2,2-dimethyl-1-[4-[3-[9H-pyrido[3,4-b]indol-1-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCN(CCCN(Cc2nccc3c2[nH]c2ccccc23)C2CCCc3cccnc32)CC1
InChIInChI=1S/C33H42N6O/c1-33(2,3)32(40)38-21-19-37(20-22-38)17-8-18-39(29-13-6-9-24-10-7-15-35-30(24)29)23-28-31-26(14-16-34-28)25-11-4-5-12-27(25)36-31/h4-5,7,10-12,14-16,29,36H,6,8-9,13,17-23H2,1-3H3
InChIKeyJMPGXUGRSGZPNC-UHFFFAOYSA-N
XLogP5.57
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.74
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-1-[4-[3-[9H-pyrido[3,4-b]indol-1-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[3-[9H-pyrido[3,4-b]indol-1-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[3-[9H-pyrido[3,4-b]indol-1-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one (CID 70924193) is 2,2-dimethyl-1-[4-[3-[9H-pyrido[3,4-b]indol-1-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[3-[9H-pyrido[3,4-b]indol-1-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[3-[9H-pyrido[3,4-b]indol-1-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCN(CCCN(Cc2nccc3c2[nH]c2ccccc23)C2CCCc3cccnc32)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-[3-[9H-pyrido[3,4-b]indol-1-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one?
The InChIKey is JMPGXUGRSGZPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O/c1-33(2,3)32(40)38-21-19-37(20-22-38)17-8-18-39(29-13-6-9-24-10-7-15-35-30(24)29)23-28-31-26(14-16-34-28)25-11-4-5-12-27(25)36-31/h4-5,7,10-12,14-16,29,36H,6,8-9,13,17-23H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[4-[3-[9H-pyrido[3,4-b]indol-1-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[3-[9H-pyrido[3,4-b]indol-1-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one has a molecular weight of 538.74 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[3-[9H-pyrido[3,4-b]indol-1-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 70924193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).