(1S,13R,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol

C26H28N2O — CID 16720745

IUPAC(1S,13R,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol
SMILESOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIInChI=1S/C26H28N2O/c29-18-8-7-17-11-25-22-13-20-19-3-1-2-4-23(19)27-24(20)14-26(22,21(17)12-18)9-10-28(25)15-16-5-6-16/h1-4,7-8,12,16,22,25,27,29H,5-6,9-11,13-15H2/t22-,25+,26+/m0/s1
InChIKeyHUJCCTOSCFPUOT-HDYLNDSGSA-N
MW384.52 g/mol
LogP4.57
Rot. Bonds2

About (1S,13R,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol

(1S,13R,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol (PubChem CID 16720745) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is (1S,13R,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol.

Molecular Properties

Compound Name(1S,13R,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol
PubChem CID16720745
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC Name(1S,13R,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol
SMILESOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIInChI=1S/C26H28N2O/c29-18-8-7-17-11-25-22-13-20-19-3-1-2-4-23(19)27-24(20)14-26(22,21(17)12-18)9-10-28(25)15-16-5-6-16/h1-4,7-8,12,16,22,25,27,29H,5-6,9-11,13-15H2/t22-,25+,26+/m0/s1
InChIKeyHUJCCTOSCFPUOT-HDYLNDSGSA-N
XLogP4.57
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,13R,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol?
The IUPAC name of (1S,13R,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol (CID 16720745) is (1S,13R,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol.
What is the SMILES notation for (1S,13R,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol?
The canonical SMILES for (1S,13R,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol is Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3.
What is the InChIKey of (1S,13R,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol?
The InChIKey is HUJCCTOSCFPUOT-HDYLNDSGSA-N. The full InChI is InChI=1S/C26H28N2O/c29-18-8-7-17-11-25-22-13-20-19-3-1-2-4-23(19)27-24(20)14-26(22,21(17)12-18)9-10-28(25)15-16-5-6-16/h1-4,7-8,12,16,22,25,27,29H,5-6,9-11,13-15H2/t22-,25+,26+/m0/s1.
What are the key properties of (1S,13R,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol?
(1S,13R,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol has a molecular weight of 384.52 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol is sourced from PubChem (CID 16720745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).