(13S)-9-(2-chlorophenyl)-3-methyl-N-[(3S)-oxolan-3-yl]spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide

C25H24ClN5O2S — CID 168814177

IUPAC(13S)-9-(2-chlorophenyl)-3-methyl-N-[(3S)-oxolan-3-yl]spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide
SMILESCc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC21CC1)C[C@H](C(=O)N[C@H]1CCOC1)C3
InChIInChI=1S/C25H24ClN5O2S/c1-13-29-30-24-25(7-8-25)28-21(16-4-2-3-5-18(16)26)20-17-10-14(11-19(17)34-23(20)31(13)24)22(32)27-15-6-9-33-12-15/h2-5,14-15H,6-12H2,1H3,(H,27,32)/t14-,15-/m0/s1
InChIKeyXNCVZVKURSAZCL-GJZGRUSLSA-N
MW494.02 g/mol
LogP3.75
Rot. Bonds3

About (13S)-9-(2-chlorophenyl)-3-methyl-N-[(3S)-oxolan-3-yl]spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide

(13S)-9-(2-chlorophenyl)-3-methyl-N-[(3S)-oxolan-3-yl]spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide (PubChem CID 168814177) has the molecular formula C25H24ClN5O2S and a molecular weight of 494.02 g/mol. Its IUPAC name is (13S)-9-(2-chlorophenyl)-3-methyl-N-[(3S)-oxolan-3-yl]spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide.

Molecular Properties

Compound Name(13S)-9-(2-chlorophenyl)-3-methyl-N-[(3S)-oxolan-3-yl]spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide
PubChem CID168814177
Molecular FormulaC25H24ClN5O2S
Molecular Weight494.02 g/mol
Exact Mass493.13
IUPAC Name(13S)-9-(2-chlorophenyl)-3-methyl-N-[(3S)-oxolan-3-yl]spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide
SMILESCc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC21CC1)C[C@H](C(=O)N[C@H]1CCOC1)C3
InChIInChI=1S/C25H24ClN5O2S/c1-13-29-30-24-25(7-8-25)28-21(16-4-2-3-5-18(16)26)20-17-10-14(11-19(17)34-23(20)31(13)24)22(32)27-15-6-9-33-12-15/h2-5,14-15H,6-12H2,1H3,(H,27,32)/t14-,15-/m0/s1
InChIKeyXNCVZVKURSAZCL-GJZGRUSLSA-N
XLogP3.75
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.02
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (13S)-9-(2-chlorophenyl)-3-methyl-N-[(3S)-oxolan-3-yl]spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide with MolForge

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Related Compounds

(13S)-9-(2-chlorophenyl)-N-(6,6-dimethyloxan-3-yl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide
CID 168814247
(13S)-9-(2-chlorophenyl)-3-methyl-N-[(3S,4R)-4-methyloxolan-3-yl]spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide
CID 168814179
methyl 9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxylate
CID 168814204
(13S)-9-(2-chlorophenyl)-3-methyl-N-propylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide
CID 168814184
2-[(13R)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-N-cyclopentylacetamide
CID 170035330
[(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 168814261
(13S)-9-(2-chlorophenyl)-N-(4,4-dimethylcyclohexyl)-N,3-dimethylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide
CID 168814146
[(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl] N-(3,3-difluorocyclohexyl)carbamate
CID 168948773
[(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 168814130
(13S)-N-cyclobutyl-N,3-dimethyl-9-(2-methylphenyl)spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide
CID 168948802
[(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl] N-[(3R,4S)-3-methoxyheptan-4-yl]-N-methylcarbamate
CID 168948799
(7R,13S)-9-(2-chlorophenyl)-3,7,13-trimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene;morpholine-4-carbaldehyde
CID 168948813

Frequently Asked Questions

What is the IUPAC name of (13S)-9-(2-chlorophenyl)-3-methyl-N-[(3S)-oxolan-3-yl]spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide?
The IUPAC name of (13S)-9-(2-chlorophenyl)-3-methyl-N-[(3S)-oxolan-3-yl]spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide (CID 168814177) is (13S)-9-(2-chlorophenyl)-3-methyl-N-[(3S)-oxolan-3-yl]spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide.
What is the SMILES notation for (13S)-9-(2-chlorophenyl)-3-methyl-N-[(3S)-oxolan-3-yl]spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide?
The canonical SMILES for (13S)-9-(2-chlorophenyl)-3-methyl-N-[(3S)-oxolan-3-yl]spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide is Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC21CC1)C[C@H](C(=O)N[C@H]1CCOC1)C3.
What is the InChIKey of (13S)-9-(2-chlorophenyl)-3-methyl-N-[(3S)-oxolan-3-yl]spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide?
The InChIKey is XNCVZVKURSAZCL-GJZGRUSLSA-N. The full InChI is InChI=1S/C25H24ClN5O2S/c1-13-29-30-24-25(7-8-25)28-21(16-4-2-3-5-18(16)26)20-17-10-14(11-19(17)34-23(20)31(13)24)22(32)27-15-6-9-33-12-15/h2-5,14-15H,6-12H2,1H3,(H,27,32)/t14-,15-/m0/s1.
What are the key properties of (13S)-9-(2-chlorophenyl)-3-methyl-N-[(3S)-oxolan-3-yl]spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide?
(13S)-9-(2-chlorophenyl)-3-methyl-N-[(3S)-oxolan-3-yl]spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide has a molecular weight of 494.02 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-9-(2-chlorophenyl)-3-methyl-N-[(3S)-oxolan-3-yl]spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide is sourced from PubChem (CID 168814177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).