(1R,6R,8R)-18-chloro-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16(21),17,19-hexaen-6-ol

C24H28ClNO — CID 90672500

IUPAC(1R,6R,8R)-18-chloro-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16(21),17,19-hexaen-6-ol
SMILESCC(C)[C@@]1(O)CCN2C[C@@H]3c4ccc(Cl)cc4CCc4cccc(c43)[C@H]2C1
InChIInChI=1S/C24H28ClNO/c1-15(2)24(27)10-11-26-14-21-19-9-8-18(25)12-17(19)7-6-16-4-3-5-20(23(16)21)22(26)13-24/h3-5,8-9,12,15,21-22,27H,6-7,10-11,13-14H2,1-2H3/t21-,22-,24-/m1/s1
InChIKeyKTDBSUPKWTVSKK-CQOQZXRMSA-N
MW381.95 g/mol
LogP5.11
Rot. Bonds1

About (1R,6R,8R)-18-chloro-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16(21),17,19-hexaen-6-ol

(1R,6R,8R)-18-chloro-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16(21),17,19-hexaen-6-ol (PubChem CID 90672500) has the molecular formula C24H28ClNO and a molecular weight of 381.95 g/mol. Its IUPAC name is (1R,6R,8R)-18-chloro-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16(21),17,19-hexaen-6-ol.

Molecular Properties

Compound Name(1R,6R,8R)-18-chloro-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16(21),17,19-hexaen-6-ol
PubChem CID90672500
Molecular FormulaC24H28ClNO
Molecular Weight381.95 g/mol
Exact Mass381.19
IUPAC Name(1R,6R,8R)-18-chloro-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16(21),17,19-hexaen-6-ol
SMILESCC(C)[C@@]1(O)CCN2C[C@@H]3c4ccc(Cl)cc4CCc4cccc(c43)[C@H]2C1
InChIInChI=1S/C24H28ClNO/c1-15(2)24(27)10-11-26-14-21-19-9-8-18(25)12-17(19)7-6-16-4-3-5-20(23(16)21)22(26)13-24/h3-5,8-9,12,15,21-22,27H,6-7,10-11,13-14H2,1-2H3/t21-,22-,24-/m1/s1
InChIKeyKTDBSUPKWTVSKK-CQOQZXRMSA-N
XLogP5.11
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.95
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,6R,8R)-18-chloro-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16(21),17,19-hexaen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,8R)-18-chloro-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16(21),17,19-hexaen-6-ol?
The IUPAC name of (1R,6R,8R)-18-chloro-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16(21),17,19-hexaen-6-ol (CID 90672500) is (1R,6R,8R)-18-chloro-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16(21),17,19-hexaen-6-ol.
What is the SMILES notation for (1R,6R,8R)-18-chloro-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16(21),17,19-hexaen-6-ol?
The canonical SMILES for (1R,6R,8R)-18-chloro-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16(21),17,19-hexaen-6-ol is CC(C)[C@@]1(O)CCN2C[C@@H]3c4ccc(Cl)cc4CCc4cccc(c43)[C@H]2C1.
What is the InChIKey of (1R,6R,8R)-18-chloro-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16(21),17,19-hexaen-6-ol?
The InChIKey is KTDBSUPKWTVSKK-CQOQZXRMSA-N. The full InChI is InChI=1S/C24H28ClNO/c1-15(2)24(27)10-11-26-14-21-19-9-8-18(25)12-17(19)7-6-16-4-3-5-20(23(16)21)22(26)13-24/h3-5,8-9,12,15,21-22,27H,6-7,10-11,13-14H2,1-2H3/t21-,22-,24-/m1/s1.
What are the key properties of (1R,6R,8R)-18-chloro-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16(21),17,19-hexaen-6-ol?
(1R,6R,8R)-18-chloro-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16(21),17,19-hexaen-6-ol has a molecular weight of 381.95 g/mol, XLogP of 5.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8R)-18-chloro-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16(21),17,19-hexaen-6-ol is sourced from PubChem (CID 90672500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).