2-methyl-N-(2-methylpropyl)-N-[2-[4-[3-(1,3,4,5-tetrahydropyrido[3,4-b]indol-2-yl)propyl]piperazin-1-yl]ethyl]propan-1-amine

C28H47N5 — CID 140718975

IUPAC2-methyl-N-(2-methylpropyl)-N-[2-[4-[3-(1,3,4,5-tetrahydropyrido[3,4-b]indol-2-yl)propyl]piperazin-1-yl]ethyl]propan-1-amine
SMILESCC(C)CN(CCN1CCN(CCCN2CCC3=C4CC=CC=C4N=C3C2)CC1)CC(C)C
InChIInChI=1S/C28H47N5/c1-23(2)20-33(21-24(3)4)19-18-31-16-14-30(15-17-31)11-7-12-32-13-10-26-25-8-5-6-9-27(25)29-28(26)22-32/h5-6,9,23-24H,7-8,10-22H2,1-4H3
InChIKeyOZIGVILRKFTRQE-UHFFFAOYSA-N
MW453.72 g/mol
LogP3.91
Rot. Bonds11

About 2-methyl-N-(2-methylpropyl)-N-[2-[4-[3-(1,3,4,5-tetrahydropyrido[3,4-b]indol-2-yl)propyl]piperazin-1-yl]ethyl]propan-1-amine

2-methyl-N-(2-methylpropyl)-N-[2-[4-[3-(1,3,4,5-tetrahydropyrido[3,4-b]indol-2-yl)propyl]piperazin-1-yl]ethyl]propan-1-amine (PubChem CID 140718975) has the molecular formula C28H47N5 and a molecular weight of 453.72 g/mol. Its IUPAC name is 2-methyl-N-(2-methylpropyl)-N-[2-[4-[3-(1,3,4,5-tetrahydropyrido[3,4-b]indol-2-yl)propyl]piperazin-1-yl]ethyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-(2-methylpropyl)-N-[2-[4-[3-(1,3,4,5-tetrahydropyrido[3,4-b]indol-2-yl)propyl]piperazin-1-yl]ethyl]propan-1-amine
PubChem CID140718975
Molecular FormulaC28H47N5
Molecular Weight453.72 g/mol
Exact Mass453.38
IUPAC Name2-methyl-N-(2-methylpropyl)-N-[2-[4-[3-(1,3,4,5-tetrahydropyrido[3,4-b]indol-2-yl)propyl]piperazin-1-yl]ethyl]propan-1-amine
SMILESCC(C)CN(CCN1CCN(CCCN2CCC3=C4CC=CC=C4N=C3C2)CC1)CC(C)C
InChIInChI=1S/C28H47N5/c1-23(2)20-33(21-24(3)4)19-18-31-16-14-30(15-17-31)11-7-12-32-13-10-26-25-8-5-6-9-27(25)29-28(26)22-32/h5-6,9,23-24H,7-8,10-22H2,1-4H3
InChIKeyOZIGVILRKFTRQE-UHFFFAOYSA-N
XLogP3.91
TPSA25.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.72
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methyl-N-(2-methylpropyl)-N-[2-[4-[3-(1,3,4,5-tetrahydropyrido[3,4-b]indol-2-yl)propyl]piperazin-1-yl]ethyl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylpropyl)-N-[2-[4-[3-(1,3,4,5-tetrahydropyrido[3,4-b]indol-2-yl)propyl]piperazin-1-yl]ethyl]propan-1-amine?
The IUPAC name of 2-methyl-N-(2-methylpropyl)-N-[2-[4-[3-(1,3,4,5-tetrahydropyrido[3,4-b]indol-2-yl)propyl]piperazin-1-yl]ethyl]propan-1-amine (CID 140718975) is 2-methyl-N-(2-methylpropyl)-N-[2-[4-[3-(1,3,4,5-tetrahydropyrido[3,4-b]indol-2-yl)propyl]piperazin-1-yl]ethyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-(2-methylpropyl)-N-[2-[4-[3-(1,3,4,5-tetrahydropyrido[3,4-b]indol-2-yl)propyl]piperazin-1-yl]ethyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-(2-methylpropyl)-N-[2-[4-[3-(1,3,4,5-tetrahydropyrido[3,4-b]indol-2-yl)propyl]piperazin-1-yl]ethyl]propan-1-amine is CC(C)CN(CCN1CCN(CCCN2CCC3=C4CC=CC=C4N=C3C2)CC1)CC(C)C.
What is the InChIKey of 2-methyl-N-(2-methylpropyl)-N-[2-[4-[3-(1,3,4,5-tetrahydropyrido[3,4-b]indol-2-yl)propyl]piperazin-1-yl]ethyl]propan-1-amine?
The InChIKey is OZIGVILRKFTRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N5/c1-23(2)20-33(21-24(3)4)19-18-31-16-14-30(15-17-31)11-7-12-32-13-10-26-25-8-5-6-9-27(25)29-28(26)22-32/h5-6,9,23-24H,7-8,10-22H2,1-4H3.
What are the key properties of 2-methyl-N-(2-methylpropyl)-N-[2-[4-[3-(1,3,4,5-tetrahydropyrido[3,4-b]indol-2-yl)propyl]piperazin-1-yl]ethyl]propan-1-amine?
2-methyl-N-(2-methylpropyl)-N-[2-[4-[3-(1,3,4,5-tetrahydropyrido[3,4-b]indol-2-yl)propyl]piperazin-1-yl]ethyl]propan-1-amine has a molecular weight of 453.72 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylpropyl)-N-[2-[4-[3-(1,3,4,5-tetrahydropyrido[3,4-b]indol-2-yl)propyl]piperazin-1-yl]ethyl]propan-1-amine is sourced from PubChem (CID 140718975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).