6-cyclopentyl-10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C39H38N2O2S — CID 59749762

IUPAC6-cyclopentyl-10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C2CCCC2)c(-c2nc4c5ccccc5c5ccccc5c4s2)c(=O)oc31
InChIInChI=1S/C39H38N2O2S/c1-38(2)17-19-41-20-18-39(3,4)31-33(41)28(38)21-27-29(22-11-5-6-12-22)30(37(42)43-34(27)31)36-40-32-25-15-9-7-13-23(25)24-14-8-10-16-26(24)35(32)44-36/h7-10,13-16,21-22H,5-6,11-12,17-20H2,1-4H3
InChIKeySXNAWOZYFMAXLI-UHFFFAOYSA-N
MW598.81 g/mol
LogP10.20
Rot. Bonds2

About 6-cyclopentyl-10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

6-cyclopentyl-10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 59749762) has the molecular formula C39H38N2O2S and a molecular weight of 598.81 g/mol. Its IUPAC name is 6-cyclopentyl-10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name6-cyclopentyl-10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID59749762
Molecular FormulaC39H38N2O2S
Molecular Weight598.81 g/mol
Exact Mass598.27
IUPAC Name6-cyclopentyl-10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C2CCCC2)c(-c2nc4c5ccccc5c5ccccc5c4s2)c(=O)oc31
InChIInChI=1S/C39H38N2O2S/c1-38(2)17-19-41-20-18-39(3,4)31-33(41)28(38)21-27-29(22-11-5-6-12-22)30(37(42)43-34(27)31)36-40-32-25-15-9-7-13-23(25)24-14-8-10-16-26(24)35(32)44-36/h7-10,13-16,21-22H,5-6,11-12,17-20H2,1-4H3
InChIKeySXNAWOZYFMAXLI-UHFFFAOYSA-N
XLogP10.20
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.81
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-cyclopentyl-10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 6-cyclopentyl-10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 59749762) is 6-cyclopentyl-10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 6-cyclopentyl-10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 6-cyclopentyl-10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is CC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C2CCCC2)c(-c2nc4c5ccccc5c5ccccc5c4s2)c(=O)oc31.
What is the InChIKey of 6-cyclopentyl-10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is SXNAWOZYFMAXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N2O2S/c1-38(2)17-19-41-20-18-39(3,4)31-33(41)28(38)21-27-29(22-11-5-6-12-22)30(37(42)43-34(27)31)36-40-32-25-15-9-7-13-23(25)24-14-8-10-16-26(24)35(32)44-36/h7-10,13-16,21-22H,5-6,11-12,17-20H2,1-4H3.
What are the key properties of 6-cyclopentyl-10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
6-cyclopentyl-10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 598.81 g/mol, XLogP of 10.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 59749762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).