(10R)-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one

C33H38N6O3 — CID 143577281

IUPAC(10R)-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one
SMILESCC(C)(C)CN1Cc2c(ccc3[nH]ncc23)[C@H]2CC2(CC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C1=O
InChIInChI=1S/C33H38N6O3/c1-32(2,3)20-38-18-25-23(9-10-27-24(25)17-34-36-27)26-15-33(26,30(38)41)16-29(40)37-13-11-22(12-14-37)39-19-28(35-31(39)42)21-7-5-4-6-8-21/h4-10,17,19,22,26H,11-16,18,20H2,1-3H3,(H,34,36)(H,35,42)/t26-,33?/m1/s1
InChIKeyVPWFNIXHXHNMEM-UOQVMRJOSA-N
MW566.71 g/mol
LogP4.84
Rot. Bonds5

About (10R)-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one

(10R)-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one (PubChem CID 143577281) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is (10R)-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one.

Molecular Properties

Compound Name(10R)-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one
PubChem CID143577281
Molecular FormulaC33H38N6O3
Molecular Weight566.71 g/mol
Exact Mass566.30
IUPAC Name(10R)-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one
SMILESCC(C)(C)CN1Cc2c(ccc3[nH]ncc23)[C@H]2CC2(CC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C1=O
InChIInChI=1S/C33H38N6O3/c1-32(2,3)20-38-18-25-23(9-10-27-24(25)17-34-36-27)26-15-33(26,30(38)41)16-29(40)37-13-11-22(12-14-37)39-19-28(35-31(39)42)21-7-5-4-6-8-21/h4-10,17,19,22,26H,11-16,18,20H2,1-3H3,(H,34,36)(H,35,42)/t26-,33?/m1/s1
InChIKeyVPWFNIXHXHNMEM-UOQVMRJOSA-N
XLogP4.84
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10R)-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R)-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one?
The IUPAC name of (10R)-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one (CID 143577281) is (10R)-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one.
What is the SMILES notation for (10R)-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one?
The canonical SMILES for (10R)-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one is CC(C)(C)CN1Cc2c(ccc3[nH]ncc23)[C@H]2CC2(CC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C1=O.
What is the InChIKey of (10R)-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one?
The InChIKey is VPWFNIXHXHNMEM-UOQVMRJOSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-32(2,3)20-38-18-25-23(9-10-27-24(25)17-34-36-27)26-15-33(26,30(38)41)16-29(40)37-13-11-22(12-14-37)39-19-28(35-31(39)42)21-7-5-4-6-8-21/h4-10,17,19,22,26H,11-16,18,20H2,1-3H3,(H,34,36)(H,35,42)/t26-,33?/m1/s1.
What are the key properties of (10R)-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one?
(10R)-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one has a molecular weight of 566.71 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one is sourced from PubChem (CID 143577281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).