(1R,2S,9S,10R,11R)-9-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

About (1R,2S,9S,10R,11R)-9-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

(1R,2S,9S,10R,11R)-9-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (PubChem CID 98146570) has the molecular formula C32H29N3OS2 and a molecular weight of 535.74 g/mol. Its IUPAC name is (1R,2S,9S,10R,11R)-9-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

Molecular Properties

Compound Name	(1R,2S,9S,10R,11R)-9-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
PubChem CID	98146570
Molecular Formula	C32H29N3OS2
Molecular Weight	535.74 g/mol
Exact Mass	535.18
IUPAC Name	(1R,2S,9S,10R,11R)-9-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
SMILES	O=c1[nH]c2c(s1)[C@H](c1ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc1)[C@H]1[C@@H]3CC[C@H](C3)[C@@H]1S2
InChI	InChI=1S/C32H29N3OS2/c36-32-33-31-30(38-32)27(28-22-11-12-23(17-22)29(28)37-31)21-13-15-24(16-14-21)35-26(20-9-5-2-6-10-20)18-25(34-35)19-7-3-1-4-8-19/h1-10,13-16,22-23,26-29H,11-12,17-18H2,(H,33,36)/t22-,23-,26+,27-,28-,29+/m1/s1
InChIKey	DIWDZEQRCLOZAZ-BIEUUZTFSA-N
XLogP	7.44
TPSA	48.46 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.74
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S,10R,11R)-9-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The IUPAC name of (1R,2S,9S,10R,11R)-9-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (CID 98146570) is (1R,2S,9S,10R,11R)-9-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

What is the SMILES notation for (1R,2S,9S,10R,11R)-9-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The canonical SMILES for (1R,2S,9S,10R,11R)-9-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is O=c1[nH]c2c(s1)[C@H](c1ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc1)[C@H]1[C@@H]3CC[C@H](C3)[C@@H]1S2.

What is the InChIKey of (1R,2S,9S,10R,11R)-9-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The InChIKey is DIWDZEQRCLOZAZ-BIEUUZTFSA-N. The full InChI is InChI=1S/C32H29N3OS2/c36-32-33-31-30(38-32)27(28-22-11-12-23(17-22)29(28)37-31)21-13-15-24(16-14-21)35-26(20-9-5-2-6-10-20)18-25(34-35)19-7-3-1-4-8-19/h1-10,13-16,22-23,26-29H,11-12,17-18H2,(H,33,36)/t22-,23-,26+,27-,28-,29+/m1/s1.

What are the key properties of (1R,2S,9S,10R,11R)-9-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

(1R,2S,9S,10R,11R)-9-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one has a molecular weight of 535.74 g/mol, XLogP of 7.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,9S,10R,11R)-9-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is sourced from PubChem (CID 98146570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).