3-N-cyclopentyl-1-N-[6-methyl-3-[(E)-pent-2-en-2-yl]-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine

C25H39N3 — CID 144575412

IUPAC3-N-cyclopentyl-1-N-[6-methyl-3-[(E)-pent-2-en-2-yl]-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine
SMILESCC/C=C(\C)C1=C(NCCC(CC)NC2CCCC2)NC2C=CC(C)=CC2=C1
InChIInChI=1S/C25H39N3/c1-5-9-19(4)23-17-20-16-18(3)12-13-24(20)28-25(23)26-15-14-21(6-2)27-22-10-7-8-11-22/h9,12-13,16-17,21-22,24,26-28H,5-8,10-11,14-15H2,1-4H3/b19-9+
InChIKeyQNNPZGBJTIREPD-DJKKODMXSA-N
MW381.61 g/mol
LogP5.26
Rot. Bonds9

About 3-N-cyclopentyl-1-N-[6-methyl-3-[(E)-pent-2-en-2-yl]-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine

3-N-cyclopentyl-1-N-[6-methyl-3-[(E)-pent-2-en-2-yl]-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine (PubChem CID 144575412) has the molecular formula C25H39N3 and a molecular weight of 381.61 g/mol. Its IUPAC name is 3-N-cyclopentyl-1-N-[6-methyl-3-[(E)-pent-2-en-2-yl]-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine.

Molecular Properties

Compound Name3-N-cyclopentyl-1-N-[6-methyl-3-[(E)-pent-2-en-2-yl]-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine
PubChem CID144575412
Molecular FormulaC25H39N3
Molecular Weight381.61 g/mol
Exact Mass381.31
IUPAC Name3-N-cyclopentyl-1-N-[6-methyl-3-[(E)-pent-2-en-2-yl]-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine
SMILESCC/C=C(\C)C1=C(NCCC(CC)NC2CCCC2)NC2C=CC(C)=CC2=C1
InChIInChI=1S/C25H39N3/c1-5-9-19(4)23-17-20-16-18(3)12-13-24(20)28-25(23)26-15-14-21(6-2)27-22-10-7-8-11-22/h9,12-13,16-17,21-22,24,26-28H,5-8,10-11,14-15H2,1-4H3/b19-9+
InChIKeyQNNPZGBJTIREPD-DJKKODMXSA-N
XLogP5.26
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.61
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-N-cyclopentyl-1-N-[6-methyl-3-[(E)-pent-2-en-2-yl]-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine?
The IUPAC name of 3-N-cyclopentyl-1-N-[6-methyl-3-[(E)-pent-2-en-2-yl]-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine (CID 144575412) is 3-N-cyclopentyl-1-N-[6-methyl-3-[(E)-pent-2-en-2-yl]-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine.
What is the SMILES notation for 3-N-cyclopentyl-1-N-[6-methyl-3-[(E)-pent-2-en-2-yl]-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine?
The canonical SMILES for 3-N-cyclopentyl-1-N-[6-methyl-3-[(E)-pent-2-en-2-yl]-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine is CC/C=C(\C)C1=C(NCCC(CC)NC2CCCC2)NC2C=CC(C)=CC2=C1.
What is the InChIKey of 3-N-cyclopentyl-1-N-[6-methyl-3-[(E)-pent-2-en-2-yl]-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine?
The InChIKey is QNNPZGBJTIREPD-DJKKODMXSA-N. The full InChI is InChI=1S/C25H39N3/c1-5-9-19(4)23-17-20-16-18(3)12-13-24(20)28-25(23)26-15-14-21(6-2)27-22-10-7-8-11-22/h9,12-13,16-17,21-22,24,26-28H,5-8,10-11,14-15H2,1-4H3/b19-9+.
What are the key properties of 3-N-cyclopentyl-1-N-[6-methyl-3-[(E)-pent-2-en-2-yl]-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine?
3-N-cyclopentyl-1-N-[6-methyl-3-[(E)-pent-2-en-2-yl]-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine has a molecular weight of 381.61 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclopentyl-1-N-[6-methyl-3-[(E)-pent-2-en-2-yl]-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine is sourced from PubChem (CID 144575412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).