3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]adamantan-1-ol

C28H45ClN2O — CID 58457341

IUPAC3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]adamantan-1-ol
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)CC1)NCCC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C28H45ClN2O/c1-20(2)26(18-31-11-7-24(8-12-31)23-3-5-25(29)6-4-23)30-10-9-27-14-21-13-22(15-27)17-28(32,16-21)19-27/h3-5,20-22,24-26,30,32H,6-19H2,1-2H3/t21?,22?,25?,26-,27?,28?/m0/s1
InChIKeyLOMTVMAQFJOHFQ-USOGFYNCSA-N
MW461.13 g/mol
LogP5.53
Rot. Bonds8

About 3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]adamantan-1-ol

3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]adamantan-1-ol (PubChem CID 58457341) has the molecular formula C28H45ClN2O and a molecular weight of 461.13 g/mol. Its IUPAC name is 3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]adamantan-1-ol.

Molecular Properties

Compound Name3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]adamantan-1-ol
PubChem CID58457341
Molecular FormulaC28H45ClN2O
Molecular Weight461.13 g/mol
Exact Mass460.32
IUPAC Name3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]adamantan-1-ol
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)CC1)NCCC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C28H45ClN2O/c1-20(2)26(18-31-11-7-24(8-12-31)23-3-5-25(29)6-4-23)30-10-9-27-14-21-13-22(15-27)17-28(32,16-21)19-27/h3-5,20-22,24-26,30,32H,6-19H2,1-2H3/t21?,22?,25?,26-,27?,28?/m0/s1
InChIKeyLOMTVMAQFJOHFQ-USOGFYNCSA-N
XLogP5.53
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.13
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]adamantan-1-ol?
The IUPAC name of 3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]adamantan-1-ol (CID 58457341) is 3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]adamantan-1-ol.
What is the SMILES notation for 3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]adamantan-1-ol?
The canonical SMILES for 3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]adamantan-1-ol is CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)CC1)NCCC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]adamantan-1-ol?
The InChIKey is LOMTVMAQFJOHFQ-USOGFYNCSA-N. The full InChI is InChI=1S/C28H45ClN2O/c1-20(2)26(18-31-11-7-24(8-12-31)23-3-5-25(29)6-4-23)30-10-9-27-14-21-13-22(15-27)17-28(32,16-21)19-27/h3-5,20-22,24-26,30,32H,6-19H2,1-2H3/t21?,22?,25?,26-,27?,28?/m0/s1.
What are the key properties of 3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]adamantan-1-ol?
3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]adamantan-1-ol has a molecular weight of 461.13 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]adamantan-1-ol is sourced from PubChem (CID 58457341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).