(2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol

C25H41ClN2O2 — CID 58458073

IUPAC(2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol
SMILESCOCC1=CC(CN[C@H](CO)CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)=CCC1
InChIInChI=1S/C25H41ClN2O2/c1-25(2)18-28(12-11-24(25)21-7-9-22(26)10-8-21)15-23(16-29)27-14-19-5-4-6-20(13-19)17-30-3/h5,9,13,21,23-24,27,29H,4,6-8,10-12,14-18H2,1-3H3/t21?,23-,24?/m0/s1
InChIKeyVDPCQOPXBIRDPJ-RZMWZJFBSA-N
MW437.07 g/mol
LogP4.50
Rot. Bonds9

About (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol

(2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol (PubChem CID 58458073) has the molecular formula C25H41ClN2O2 and a molecular weight of 437.07 g/mol. Its IUPAC name is (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol.

Molecular Properties

Compound Name(2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol
PubChem CID58458073
Molecular FormulaC25H41ClN2O2
Molecular Weight437.07 g/mol
Exact Mass436.29
IUPAC Name(2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol
SMILESCOCC1=CC(CN[C@H](CO)CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)=CCC1
InChIInChI=1S/C25H41ClN2O2/c1-25(2)18-28(12-11-24(25)21-7-9-22(26)10-8-21)15-23(16-29)27-14-19-5-4-6-20(13-19)17-30-3/h5,9,13,21,23-24,27,29H,4,6-8,10-12,14-18H2,1-3H3/t21?,23-,24?/m0/s1
InChIKeyVDPCQOPXBIRDPJ-RZMWZJFBSA-N
XLogP4.50
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.07
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol?
The IUPAC name of (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol (CID 58458073) is (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol.
What is the SMILES notation for (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol?
The canonical SMILES for (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol is COCC1=CC(CN[C@H](CO)CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)=CCC1.
What is the InChIKey of (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol?
The InChIKey is VDPCQOPXBIRDPJ-RZMWZJFBSA-N. The full InChI is InChI=1S/C25H41ClN2O2/c1-25(2)18-28(12-11-24(25)21-7-9-22(26)10-8-21)15-23(16-29)27-14-19-5-4-6-20(13-19)17-30-3/h5,9,13,21,23-24,27,29H,4,6-8,10-12,14-18H2,1-3H3/t21?,23-,24?/m0/s1.
What are the key properties of (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol?
(2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol has a molecular weight of 437.07 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol is sourced from PubChem (CID 58458073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).