12-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C24H25N5O2S — CID 45498752

IUPAC12-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CC=C(c4ccccc4)CC3)nnc12
InChIInChI=1S/C24H25N5O2S/c1-2-13-28-23(31)22-19(12-16-32-22)29-20(25-26-24(28)29)8-9-21(30)27-14-10-18(11-15-27)17-6-4-3-5-7-17/h3-7,10,12,16H,2,8-9,11,13-15H2,1H3
InChIKeyASLJHNXGSVSMQJ-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.76
Rot. Bonds6

About 12-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 45498752) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 12-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID45498752
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name12-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CC=C(c4ccccc4)CC3)nnc12
InChIInChI=1S/C24H25N5O2S/c1-2-13-28-23(31)22-19(12-16-32-22)29-20(25-26-24(28)29)8-9-21(30)27-14-10-18(11-15-27)17-6-4-3-5-7-17/h3-7,10,12,16H,2,8-9,11,13-15H2,1H3
InChIKeyASLJHNXGSVSMQJ-UHFFFAOYSA-N
XLogP3.76
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Related Compounds

3-Methyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 658598
3,13-Dimethyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 659223
N-[(4-fluorophenyl)methyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 6618816
8-Methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 6624813
N-(3,5-dimethylphenyl)-3-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)propanamide
CID 15988280
N-(3-fluoro-4-methylphenyl)-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 15988297
N-(2,4-difluorophenyl)-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 15988299
N~1~-(4-fluorobenzyl)-4-[4-(3-methoxypropyl)-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanamide
CID 16019689
4-(4-sec-butyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)-N-(4-fluorophenyl)butanamide
CID 16019772
1-{4-[4-(2,3-Dimethylphenyl)piperazino]-4-oxobutyl}-4-propylthieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-5(4H)-one
CID 16019835
N-benzyl-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 16034663
N-(1-Benzyl-4-piperidinyl)-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-1-YL)butanamide
CID 20904573

Frequently Asked Questions

What is the IUPAC name of 12-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 12-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 45498752) is 12-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 12-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 12-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is CCCn1c(=O)c2sccc2n2c(CCC(=O)N3CC=C(c4ccccc4)CC3)nnc12.
What is the InChIKey of 12-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is ASLJHNXGSVSMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-2-13-28-23(31)22-19(12-16-32-22)29-20(25-26-24(28)29)8-9-21(30)27-14-10-18(11-15-27)17-6-4-3-5-7-17/h3-7,10,12,16H,2,8-9,11,13-15H2,1H3.
What are the key properties of 12-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 447.56 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 45498752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).