14-[(2-chlorophenyl)methyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

C24H24ClN5O2S — CID 42650240

IUPAC14-[(2-chlorophenyl)methyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESCC1(C)Cc2c(c(N3CCCC3)nc3sc4c(=O)n(Cc5ccccc5Cl)nnc4c23)CO1
InChIInChI=1S/C24H24ClN5O2S/c1-24(2)11-15-16(13-32-24)21(29-9-5-6-10-29)26-22-18(15)19-20(33-22)23(31)30(28-27-19)12-14-7-3-4-8-17(14)25/h3-4,7-8H,5-6,9-13H2,1-2H3
InChIKeyGNDZUJUVPFLOGF-UHFFFAOYSA-N
MW482.01 g/mol
LogP4.55
Rot. Bonds3

About 14-[(2-chlorophenyl)methyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

14-[(2-chlorophenyl)methyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (PubChem CID 42650240) has the molecular formula C24H24ClN5O2S and a molecular weight of 482.01 g/mol. Its IUPAC name is 14-[(2-chlorophenyl)methyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.

Molecular Properties

Compound Name14-[(2-chlorophenyl)methyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
PubChem CID42650240
Molecular FormulaC24H24ClN5O2S
Molecular Weight482.01 g/mol
Exact Mass481.13
IUPAC Name14-[(2-chlorophenyl)methyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESCC1(C)Cc2c(c(N3CCCC3)nc3sc4c(=O)n(Cc5ccccc5Cl)nnc4c23)CO1
InChIInChI=1S/C24H24ClN5O2S/c1-24(2)11-15-16(13-32-24)21(29-9-5-6-10-29)26-22-18(15)19-20(33-22)23(31)30(28-27-19)12-14-7-3-4-8-17(14)25/h3-4,7-8H,5-6,9-13H2,1-2H3
InChIKeyGNDZUJUVPFLOGF-UHFFFAOYSA-N
XLogP4.55
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 14-[(2-chlorophenyl)methyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[(2-chlorophenyl)methyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The IUPAC name of 14-[(2-chlorophenyl)methyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (CID 42650240) is 14-[(2-chlorophenyl)methyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.
What is the SMILES notation for 14-[(2-chlorophenyl)methyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The canonical SMILES for 14-[(2-chlorophenyl)methyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(=O)n(Cc5ccccc5Cl)nnc4c23)CO1.
What is the InChIKey of 14-[(2-chlorophenyl)methyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The InChIKey is GNDZUJUVPFLOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2S/c1-24(2)11-15-16(13-32-24)21(29-9-5-6-10-29)26-22-18(15)19-20(33-22)23(31)30(28-27-19)12-14-7-3-4-8-17(14)25/h3-4,7-8H,5-6,9-13H2,1-2H3.
What are the key properties of 14-[(2-chlorophenyl)methyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
14-[(2-chlorophenyl)methyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one has a molecular weight of 482.01 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(2-chlorophenyl)methyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is sourced from PubChem (CID 42650240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).