15-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one

C33H22N4O — CID 27153965

IUPAC15-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
SMILESO=c1c2ccc(C3=NN(c4ccccc4)[C@@H](c4ccccc4)C3)c3cccc(c32)c2nc3ccccc3n12
InChIInChI=1S/C33H22N4O/c38-33-26-19-18-23(24-14-9-15-25(31(24)26)32-34-27-16-7-8-17-29(27)36(32)33)28-20-30(21-10-3-1-4-11-21)37(35-28)22-12-5-2-6-13-22/h1-19,30H,20H2/t30-/m1/s1
InChIKeyNTOGFCKPVHTJER-SSEXGKCCSA-N
MW490.57 g/mol
LogP6.95
Rot. Bonds3

About 15-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one

15-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one (PubChem CID 27153965) has the molecular formula C33H22N4O and a molecular weight of 490.57 g/mol. Its IUPAC name is 15-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one.

Molecular Properties

Compound Name15-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
PubChem CID27153965
Molecular FormulaC33H22N4O
Molecular Weight490.57 g/mol
Exact Mass490.18
IUPAC Name15-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
SMILESO=c1c2ccc(C3=NN(c4ccccc4)[C@@H](c4ccccc4)C3)c3cccc(c32)c2nc3ccccc3n12
InChIInChI=1S/C33H22N4O/c38-33-26-19-18-23(24-14-9-15-25(31(24)26)32-34-27-16-7-8-17-29(27)36(32)33)28-20-30(21-10-3-1-4-11-21)37(35-28)22-12-5-2-6-13-22/h1-19,30H,20H2/t30-/m1/s1
InChIKeyNTOGFCKPVHTJER-SSEXGKCCSA-N
XLogP6.95
TPSA49.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one with MolForge

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Related Compounds

15-[(3R)-3-(4-methoxyphenyl)-2-naphthalen-2-yl-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 98126124
6-methyl-15-[3-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one
CID 59966354
6-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)phenalene-1,3-dione
CID 20685192
11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carboxylic acid
CID 3467590
17-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 141341157
15-amino-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 3512510
11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbaldehyde
CID 88895903
17-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 101191283
15-[12,13-bis(ethenyl)-15-oxo-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),2,4,6,8,10,12-heptaen-4-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 89286239
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
17-(4-methylpiperazin-1-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 122371409
11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone;29-phenyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione;11,30,37-triazapentadecacyclo[22.21.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,46.026,42.027,39.029,37.031,36.043,47]tripentaconta-1(45),2(53),3(20),4(17),5(52),6(51),7(16),8(13),9(50),14,18,21(46),22,24(47),25,27,29,31,33,35,39,41,43,48-tetracosaene-10,12,38-trione
CID 161327069

Frequently Asked Questions

What is the IUPAC name of 15-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?
The IUPAC name of 15-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one (CID 27153965) is 15-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one.
What is the SMILES notation for 15-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?
The canonical SMILES for 15-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one is O=c1c2ccc(C3=NN(c4ccccc4)[C@@H](c4ccccc4)C3)c3cccc(c32)c2nc3ccccc3n12.
What is the InChIKey of 15-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?
The InChIKey is NTOGFCKPVHTJER-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H22N4O/c38-33-26-19-18-23(24-14-9-15-25(31(24)26)32-34-27-16-7-8-17-29(27)36(32)33)28-20-30(21-10-3-1-4-11-21)37(35-28)22-12-5-2-6-13-22/h1-19,30H,20H2/t30-/m1/s1.
What are the key properties of 15-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?
15-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one has a molecular weight of 490.57 g/mol, XLogP of 6.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one is sourced from PubChem (CID 27153965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).