(5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one

C30H36N2O2 — CID 99641197

IUPAC(5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one
SMILESO=C1C=C(NCCCCCCNC2=CC(=O)C[C@H](c3ccccc3)C2)C[C@H](c2ccccc2)C1
InChIInChI=1S/C30H36N2O2/c33-29-19-25(23-11-5-3-6-12-23)17-27(21-29)31-15-9-1-2-10-16-32-28-18-26(20-30(34)22-28)24-13-7-4-8-14-24/h3-8,11-14,21-22,25-26,31-32H,1-2,9-10,15-20H2/t25-,26+
InChIKeyIEYGOBOKEARAOP-WMPKNSHKSA-N
MW456.63 g/mol
LogP5.79
Rot. Bonds11

About (5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one

(5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one (PubChem CID 99641197) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is (5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one
PubChem CID99641197
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Name(5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one
SMILESO=C1C=C(NCCCCCCNC2=CC(=O)C[C@H](c3ccccc3)C2)C[C@H](c2ccccc2)C1
InChIInChI=1S/C30H36N2O2/c33-29-19-25(23-11-5-3-6-12-23)17-27(21-29)31-15-9-1-2-10-16-32-28-18-26(20-30(34)22-28)24-13-7-4-8-14-24/h3-8,11-14,21-22,25-26,31-32H,1-2,9-10,15-20H2/t25-,26+
InChIKeyIEYGOBOKEARAOP-WMPKNSHKSA-N
XLogP5.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-(2-aminopropylamino)-5-phenylcyclohex-2-en-1-one
CID 23825460
5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one
CID 2884499
3-[[4-[4-[3-[3-(nonylamino)-5-oxocyclohex-3-en-1-yl]phenyl]phenoxy]phenyl]methylamino]-5-phenylcyclohex-2-en-1-one
CID 155454740
tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate
CID 878364
N'-[(5R)-3-oxo-5-phenylcyclohexen-1-yl]benzohydrazide
CID 1274909
(5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one
CID 7279343
3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one
CID 130377738
(5R)-3-(2-ethoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 869711
(5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one
CID 40511472
(5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one
CID 7279340
(5R)-5-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]cyclohex-2-en-1-one
CID 1263247
(5R)-3-(2-phenoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 1022756

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of (5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one (CID 99641197) is (5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for (5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for (5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one is O=C1C=C(NCCCCCCNC2=CC(=O)C[C@H](c3ccccc3)C2)C[C@H](c2ccccc2)C1.
What is the InChIKey of (5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one?
The InChIKey is IEYGOBOKEARAOP-WMPKNSHKSA-N. The full InChI is InChI=1S/C30H36N2O2/c33-29-19-25(23-11-5-3-6-12-23)17-27(21-29)31-15-9-1-2-10-16-32-28-18-26(20-30(34)22-28)24-13-7-4-8-14-24/h3-8,11-14,21-22,25-26,31-32H,1-2,9-10,15-20H2/t25-,26+.
What are the key properties of (5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one?
(5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one has a molecular weight of 456.63 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 99641197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).