(18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl)-pyrrolidin-1-ylmethanone

C24H26N2OS — CID 70508500

IUPAC(18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl)-pyrrolidin-1-ylmethanone
SMILESCN1CCC2=C(CC1)c1cc(C(=O)N3CCCC3)ccc1Sc1ccccc12
InChIInChI=1S/C24H26N2OS/c1-25-14-10-18-19(11-15-25)21-16-17(24(27)26-12-4-5-13-26)8-9-23(21)28-22-7-3-2-6-20(18)22/h2-3,6-9,16H,4-5,10-15H2,1H3
InChIKeyQIFOCIGSGOYKJW-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.02
Rot. Bonds1

About (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl)-pyrrolidin-1-ylmethanone

(18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl)-pyrrolidin-1-ylmethanone (PubChem CID 70508500) has the molecular formula C24H26N2OS and a molecular weight of 390.55 g/mol. Its IUPAC name is (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl)-pyrrolidin-1-ylmethanone
PubChem CID70508500
Molecular FormulaC24H26N2OS
Molecular Weight390.55 g/mol
Exact Mass390.18
IUPAC Name(18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl)-pyrrolidin-1-ylmethanone
SMILESCN1CCC2=C(CC1)c1cc(C(=O)N3CCCC3)ccc1Sc1ccccc12
InChIInChI=1S/C24H26N2OS/c1-25-14-10-18-19(11-15-25)21-16-17(24(27)26-12-4-5-13-26)8-9-23(21)28-22-7-3-2-6-20(18)22/h2-3,6-9,16H,4-5,10-15H2,1H3
InChIKeyQIFOCIGSGOYKJW-UHFFFAOYSA-N
XLogP5.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl)-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
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5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 5204553
18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carboxylic acid
CID 70509798
3-(4-phenylpiperazine-1-carbonyl)-5H-benzo[b][1]benzothiepin-6-one
CID 58303805
(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669
18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carboxamide
CID 70508760
1-methyl-6-(piperidine-1-carbonyl)-3,4-dihydroquinolin-2-one
CID 52986183
3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-methylbenzo[b][1,4]benzothiazepin-6-one
CID 3240545
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anthracene-9,10-dione
CID 169240438
2-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]isoindole-1,3-dione
CID 168517524
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 10828160

Frequently Asked Questions

What is the IUPAC name of (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl)-pyrrolidin-1-ylmethanone (CID 70508500) is (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl)-pyrrolidin-1-ylmethanone is CN1CCC2=C(CC1)c1cc(C(=O)N3CCCC3)ccc1Sc1ccccc12.
What is the InChIKey of (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is QIFOCIGSGOYKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2OS/c1-25-14-10-18-19(11-15-25)21-16-17(24(27)26-12-4-5-13-26)8-9-23(21)28-22-7-3-2-6-20(18)22/h2-3,6-9,16H,4-5,10-15H2,1H3.
What are the key properties of (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl)-pyrrolidin-1-ylmethanone?
(18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 390.55 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 70508500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).