(1S,6R)-1-[[(2R)-1-[4-[(4E)-5-chlorohepta-4,6-dien-2-yl]piperidin-1-yl]-3-methylbutan-2-yl]amino]-6-methylnon-8-en-1-ol

C27H49ClN2O — CID 89337045

IUPAC(1S,6R)-1-[[(2R)-1-[4-[(4E)-5-chlorohepta-4,6-dien-2-yl]piperidin-1-yl]-3-methylbutan-2-yl]amino]-6-methylnon-8-en-1-ol
SMILESC=CC[C@H](C)CCCC[C@H](O)N[C@@H](CN1CCC(C(C)C/C=C(/Cl)C=C)CC1)C(C)C
InChIInChI=1S/C27H49ClN2O/c1-7-11-22(5)12-9-10-13-27(31)29-26(21(3)4)20-30-18-16-24(17-19-30)23(6)14-15-25(28)8-2/h7-8,15,21-24,26-27,29,31H,1-2,9-14,16-20H2,3-6H3/b25-15+/t22-,23?,26-,27-/m0/s1
InChIKeyCDXGOHWLNQIRMQ-ZCILNOJSSA-N
MW453.16 g/mol
LogP6.74
Rot. Bonds16

About (1S,6R)-1-[[(2R)-1-[4-[(4E)-5-chlorohepta-4,6-dien-2-yl]piperidin-1-yl]-3-methylbutan-2-yl]amino]-6-methylnon-8-en-1-ol

(1S,6R)-1-[[(2R)-1-[4-[(4E)-5-chlorohepta-4,6-dien-2-yl]piperidin-1-yl]-3-methylbutan-2-yl]amino]-6-methylnon-8-en-1-ol (PubChem CID 89337045) has the molecular formula C27H49ClN2O and a molecular weight of 453.16 g/mol. Its IUPAC name is (1S,6R)-1-[[(2R)-1-[4-[(4E)-5-chlorohepta-4,6-dien-2-yl]piperidin-1-yl]-3-methylbutan-2-yl]amino]-6-methylnon-8-en-1-ol.

Molecular Properties

Compound Name(1S,6R)-1-[[(2R)-1-[4-[(4E)-5-chlorohepta-4,6-dien-2-yl]piperidin-1-yl]-3-methylbutan-2-yl]amino]-6-methylnon-8-en-1-ol
PubChem CID89337045
Molecular FormulaC27H49ClN2O
Molecular Weight453.16 g/mol
Exact Mass452.35
IUPAC Name(1S,6R)-1-[[(2R)-1-[4-[(4E)-5-chlorohepta-4,6-dien-2-yl]piperidin-1-yl]-3-methylbutan-2-yl]amino]-6-methylnon-8-en-1-ol
SMILESC=CC[C@H](C)CCCC[C@H](O)N[C@@H](CN1CCC(C(C)C/C=C(/Cl)C=C)CC1)C(C)C
InChIInChI=1S/C27H49ClN2O/c1-7-11-22(5)12-9-10-13-27(31)29-26(21(3)4)20-30-18-16-24(17-19-30)23(6)14-15-25(28)8-2/h7-8,15,21-24,26-27,29,31H,1-2,9-14,16-20H2,3-6H3/b25-15+/t22-,23?,26-,27-/m0/s1
InChIKeyCDXGOHWLNQIRMQ-ZCILNOJSSA-N
XLogP6.74
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.16
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1S,6R)-1-[[(2R)-1-[4-[(4E)-5-chlorohepta-4,6-dien-2-yl]piperidin-1-yl]-3-methylbutan-2-yl]amino]-6-methylnon-8-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-1-[[(2R)-1-[4-[(4E)-5-chlorohepta-4,6-dien-2-yl]piperidin-1-yl]-3-methylbutan-2-yl]amino]-6-methylnon-8-en-1-ol?
The IUPAC name of (1S,6R)-1-[[(2R)-1-[4-[(4E)-5-chlorohepta-4,6-dien-2-yl]piperidin-1-yl]-3-methylbutan-2-yl]amino]-6-methylnon-8-en-1-ol (CID 89337045) is (1S,6R)-1-[[(2R)-1-[4-[(4E)-5-chlorohepta-4,6-dien-2-yl]piperidin-1-yl]-3-methylbutan-2-yl]amino]-6-methylnon-8-en-1-ol.
What is the SMILES notation for (1S,6R)-1-[[(2R)-1-[4-[(4E)-5-chlorohepta-4,6-dien-2-yl]piperidin-1-yl]-3-methylbutan-2-yl]amino]-6-methylnon-8-en-1-ol?
The canonical SMILES for (1S,6R)-1-[[(2R)-1-[4-[(4E)-5-chlorohepta-4,6-dien-2-yl]piperidin-1-yl]-3-methylbutan-2-yl]amino]-6-methylnon-8-en-1-ol is C=CC[C@H](C)CCCC[C@H](O)N[C@@H](CN1CCC(C(C)C/C=C(/Cl)C=C)CC1)C(C)C.
What is the InChIKey of (1S,6R)-1-[[(2R)-1-[4-[(4E)-5-chlorohepta-4,6-dien-2-yl]piperidin-1-yl]-3-methylbutan-2-yl]amino]-6-methylnon-8-en-1-ol?
The InChIKey is CDXGOHWLNQIRMQ-ZCILNOJSSA-N. The full InChI is InChI=1S/C27H49ClN2O/c1-7-11-22(5)12-9-10-13-27(31)29-26(21(3)4)20-30-18-16-24(17-19-30)23(6)14-15-25(28)8-2/h7-8,15,21-24,26-27,29,31H,1-2,9-14,16-20H2,3-6H3/b25-15+/t22-,23?,26-,27-/m0/s1.
What are the key properties of (1S,6R)-1-[[(2R)-1-[4-[(4E)-5-chlorohepta-4,6-dien-2-yl]piperidin-1-yl]-3-methylbutan-2-yl]amino]-6-methylnon-8-en-1-ol?
(1S,6R)-1-[[(2R)-1-[4-[(4E)-5-chlorohepta-4,6-dien-2-yl]piperidin-1-yl]-3-methylbutan-2-yl]amino]-6-methylnon-8-en-1-ol has a molecular weight of 453.16 g/mol, XLogP of 6.74, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-1-[[(2R)-1-[4-[(4E)-5-chlorohepta-4,6-dien-2-yl]piperidin-1-yl]-3-methylbutan-2-yl]amino]-6-methylnon-8-en-1-ol is sourced from PubChem (CID 89337045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).