1-N-[1-[[(3S)-2-[(5R)-3-(1-aminoethenyl)-6,6-dimethyl-2-azaspiro[4.5]decan-2-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenyl]-1-cyclohexyl-2-N,2-N-dipropylprop-2-ene-1,2-diamine

C37H67N5 — CID 143581280

IUPAC1-N-[1-[[(3S)-2-[(5R)-3-(1-aminoethenyl)-6,6-dimethyl-2-azaspiro[4.5]decan-2-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenyl]-1-cyclohexyl-2-N,2-N-dipropylprop-2-ene-1,2-diamine
SMILESC=C(NC(C(=C)N(CCC)CCC)C1CCCCC1)N[C@H](C(=C)N1C[C@]2(CCCCC2(C)C)CC1C(=C)N)C(C)(C)C
InChIInChI=1S/C37H67N5/c1-12-23-41(24-13-2)28(4)33(31-19-15-14-16-20-31)39-30(6)40-34(35(7,8)9)29(5)42-26-37(25-32(42)27(3)38)22-18-17-21-36(37,10)11/h31-34,39-40H,3-6,12-26,38H2,1-2,7-11H3/t32?,33?,34-,37+/m1/s1
InChIKeyNPLFGDVYJPWEHZ-PRVUDJNJSA-N
MW581.98 g/mol
LogP8.28
Rot. Bonds14

About 1-N-[1-[[(3S)-2-[(5R)-3-(1-aminoethenyl)-6,6-dimethyl-2-azaspiro[4.5]decan-2-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenyl]-1-cyclohexyl-2-N,2-N-dipropylprop-2-ene-1,2-diamine

1-N-[1-[[(3S)-2-[(5R)-3-(1-aminoethenyl)-6,6-dimethyl-2-azaspiro[4.5]decan-2-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenyl]-1-cyclohexyl-2-N,2-N-dipropylprop-2-ene-1,2-diamine (PubChem CID 143581280) has the molecular formula C37H67N5 and a molecular weight of 581.98 g/mol. Its IUPAC name is 1-N-[1-[[(3S)-2-[(5R)-3-(1-aminoethenyl)-6,6-dimethyl-2-azaspiro[4.5]decan-2-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenyl]-1-cyclohexyl-2-N,2-N-dipropylprop-2-ene-1,2-diamine.

Molecular Properties

Compound Name1-N-[1-[[(3S)-2-[(5R)-3-(1-aminoethenyl)-6,6-dimethyl-2-azaspiro[4.5]decan-2-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenyl]-1-cyclohexyl-2-N,2-N-dipropylprop-2-ene-1,2-diamine
PubChem CID143581280
Molecular FormulaC37H67N5
Molecular Weight581.98 g/mol
Exact Mass581.54
IUPAC Name1-N-[1-[[(3S)-2-[(5R)-3-(1-aminoethenyl)-6,6-dimethyl-2-azaspiro[4.5]decan-2-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenyl]-1-cyclohexyl-2-N,2-N-dipropylprop-2-ene-1,2-diamine
SMILESC=C(NC(C(=C)N(CCC)CCC)C1CCCCC1)N[C@H](C(=C)N1C[C@]2(CCCCC2(C)C)CC1C(=C)N)C(C)(C)C
InChIInChI=1S/C37H67N5/c1-12-23-41(24-13-2)28(4)33(31-19-15-14-16-20-31)39-30(6)40-34(35(7,8)9)29(5)42-26-37(25-32(42)27(3)38)22-18-17-21-36(37,10)11/h31-34,39-40H,3-6,12-26,38H2,1-2,7-11H3/t32?,33?,34-,37+/m1/s1
InChIKeyNPLFGDVYJPWEHZ-PRVUDJNJSA-N
XLogP8.28
TPSA56.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.98
LogP ≤ 58.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-N-[1-[[(3S)-2-[(5R)-3-(1-aminoethenyl)-6,6-dimethyl-2-azaspiro[4.5]decan-2-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenyl]-1-cyclohexyl-2-N,2-N-dipropylprop-2-ene-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[1-[[(3S)-2-[(5R)-3-(1-aminoethenyl)-6,6-dimethyl-2-azaspiro[4.5]decan-2-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenyl]-1-cyclohexyl-2-N,2-N-dipropylprop-2-ene-1,2-diamine?
The IUPAC name of 1-N-[1-[[(3S)-2-[(5R)-3-(1-aminoethenyl)-6,6-dimethyl-2-azaspiro[4.5]decan-2-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenyl]-1-cyclohexyl-2-N,2-N-dipropylprop-2-ene-1,2-diamine (CID 143581280) is 1-N-[1-[[(3S)-2-[(5R)-3-(1-aminoethenyl)-6,6-dimethyl-2-azaspiro[4.5]decan-2-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenyl]-1-cyclohexyl-2-N,2-N-dipropylprop-2-ene-1,2-diamine.
What is the SMILES notation for 1-N-[1-[[(3S)-2-[(5R)-3-(1-aminoethenyl)-6,6-dimethyl-2-azaspiro[4.5]decan-2-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenyl]-1-cyclohexyl-2-N,2-N-dipropylprop-2-ene-1,2-diamine?
The canonical SMILES for 1-N-[1-[[(3S)-2-[(5R)-3-(1-aminoethenyl)-6,6-dimethyl-2-azaspiro[4.5]decan-2-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenyl]-1-cyclohexyl-2-N,2-N-dipropylprop-2-ene-1,2-diamine is C=C(NC(C(=C)N(CCC)CCC)C1CCCCC1)N[C@H](C(=C)N1C[C@]2(CCCCC2(C)C)CC1C(=C)N)C(C)(C)C.
What is the InChIKey of 1-N-[1-[[(3S)-2-[(5R)-3-(1-aminoethenyl)-6,6-dimethyl-2-azaspiro[4.5]decan-2-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenyl]-1-cyclohexyl-2-N,2-N-dipropylprop-2-ene-1,2-diamine?
The InChIKey is NPLFGDVYJPWEHZ-PRVUDJNJSA-N. The full InChI is InChI=1S/C37H67N5/c1-12-23-41(24-13-2)28(4)33(31-19-15-14-16-20-31)39-30(6)40-34(35(7,8)9)29(5)42-26-37(25-32(42)27(3)38)22-18-17-21-36(37,10)11/h31-34,39-40H,3-6,12-26,38H2,1-2,7-11H3/t32?,33?,34-,37+/m1/s1.
What are the key properties of 1-N-[1-[[(3S)-2-[(5R)-3-(1-aminoethenyl)-6,6-dimethyl-2-azaspiro[4.5]decan-2-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenyl]-1-cyclohexyl-2-N,2-N-dipropylprop-2-ene-1,2-diamine?
1-N-[1-[[(3S)-2-[(5R)-3-(1-aminoethenyl)-6,6-dimethyl-2-azaspiro[4.5]decan-2-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenyl]-1-cyclohexyl-2-N,2-N-dipropylprop-2-ene-1,2-diamine has a molecular weight of 581.98 g/mol, XLogP of 8.28, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-[[(3S)-2-[(5R)-3-(1-aminoethenyl)-6,6-dimethyl-2-azaspiro[4.5]decan-2-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenyl]-1-cyclohexyl-2-N,2-N-dipropylprop-2-ene-1,2-diamine is sourced from PubChem (CID 143581280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).