N'-[[1-(2,3,4,4b,5,6,8a,9-octahydro-1H-pyrido[3,4-b]indol-3-ylmethyl)piperidin-3-yl]methyl]propane-1,3-diamine

C21H37N5 — CID 143113694

IUPACN'-[[1-(2,3,4,4b,5,6,8a,9-octahydro-1H-pyrido[3,4-b]indol-3-ylmethyl)piperidin-3-yl]methyl]propane-1,3-diamine
SMILESNCCCNCC1CCCN(CC2CC3=C(CN2)NC2C=CCCC32)C1
InChIInChI=1S/C21H37N5/c22-8-4-9-23-12-16-5-3-10-26(14-16)15-17-11-19-18-6-1-2-7-20(18)25-21(19)13-24-17/h2,7,16-18,20,23-25H,1,3-6,8-15,22H2
InChIKeyYHILKMKDZLZTAK-UHFFFAOYSA-N
MW359.56 g/mol
LogP1.19
Rot. Bonds7

About N'-[[1-(2,3,4,4b,5,6,8a,9-octahydro-1H-pyrido[3,4-b]indol-3-ylmethyl)piperidin-3-yl]methyl]propane-1,3-diamine

N'-[[1-(2,3,4,4b,5,6,8a,9-octahydro-1H-pyrido[3,4-b]indol-3-ylmethyl)piperidin-3-yl]methyl]propane-1,3-diamine (PubChem CID 143113694) has the molecular formula C21H37N5 and a molecular weight of 359.56 g/mol. Its IUPAC name is N'-[[1-(2,3,4,4b,5,6,8a,9-octahydro-1H-pyrido[3,4-b]indol-3-ylmethyl)piperidin-3-yl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[[1-(2,3,4,4b,5,6,8a,9-octahydro-1H-pyrido[3,4-b]indol-3-ylmethyl)piperidin-3-yl]methyl]propane-1,3-diamine
PubChem CID143113694
Molecular FormulaC21H37N5
Molecular Weight359.56 g/mol
Exact Mass359.30
IUPAC NameN'-[[1-(2,3,4,4b,5,6,8a,9-octahydro-1H-pyrido[3,4-b]indol-3-ylmethyl)piperidin-3-yl]methyl]propane-1,3-diamine
SMILESNCCCNCC1CCCN(CC2CC3=C(CN2)NC2C=CCCC32)C1
InChIInChI=1S/C21H37N5/c22-8-4-9-23-12-16-5-3-10-26(14-16)15-17-11-19-18-6-1-2-7-20(18)25-21(19)13-24-17/h2,7,16-18,20,23-25H,1,3-6,8-15,22H2
InChIKeyYHILKMKDZLZTAK-UHFFFAOYSA-N
XLogP1.19
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[1-(2,3,4,4b,5,6,8a,9-octahydro-1H-pyrido[3,4-b]indol-3-ylmethyl)piperidin-3-yl]methyl]propane-1,3-diamine?
The IUPAC name of N'-[[1-(2,3,4,4b,5,6,8a,9-octahydro-1H-pyrido[3,4-b]indol-3-ylmethyl)piperidin-3-yl]methyl]propane-1,3-diamine (CID 143113694) is N'-[[1-(2,3,4,4b,5,6,8a,9-octahydro-1H-pyrido[3,4-b]indol-3-ylmethyl)piperidin-3-yl]methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[[1-(2,3,4,4b,5,6,8a,9-octahydro-1H-pyrido[3,4-b]indol-3-ylmethyl)piperidin-3-yl]methyl]propane-1,3-diamine?
The canonical SMILES for N'-[[1-(2,3,4,4b,5,6,8a,9-octahydro-1H-pyrido[3,4-b]indol-3-ylmethyl)piperidin-3-yl]methyl]propane-1,3-diamine is NCCCNCC1CCCN(CC2CC3=C(CN2)NC2C=CCCC32)C1.
What is the InChIKey of N'-[[1-(2,3,4,4b,5,6,8a,9-octahydro-1H-pyrido[3,4-b]indol-3-ylmethyl)piperidin-3-yl]methyl]propane-1,3-diamine?
The InChIKey is YHILKMKDZLZTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5/c22-8-4-9-23-12-16-5-3-10-26(14-16)15-17-11-19-18-6-1-2-7-20(18)25-21(19)13-24-17/h2,7,16-18,20,23-25H,1,3-6,8-15,22H2.
What are the key properties of N'-[[1-(2,3,4,4b,5,6,8a,9-octahydro-1H-pyrido[3,4-b]indol-3-ylmethyl)piperidin-3-yl]methyl]propane-1,3-diamine?
N'-[[1-(2,3,4,4b,5,6,8a,9-octahydro-1H-pyrido[3,4-b]indol-3-ylmethyl)piperidin-3-yl]methyl]propane-1,3-diamine has a molecular weight of 359.56 g/mol, XLogP of 1.19, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(2,3,4,4b,5,6,8a,9-octahydro-1H-pyrido[3,4-b]indol-3-ylmethyl)piperidin-3-yl]methyl]propane-1,3-diamine is sourced from PubChem (CID 143113694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).