[(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

C30H36ClN5O3S — CID 168948799

IUPAC[(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
SMILESCCC[C@@H]([C@@H](CC)OC)N(C)C(=O)O[C@@H]1Cc2sc3c(c2C1)C(c1ccccc1Cl)=NC1(CC1)c1nnc(C)n1-3
InChIInChI=1S/C30H36ClN5O3S/c1-6-10-22(23(7-2)38-5)35(4)29(37)39-18-15-20-24(16-18)40-27-25(20)26(19-11-8-9-12-21(19)31)32-30(13-14-30)28-34-33-17(3)36(27)28/h8-9,11-12,18,22-23H,6-7,10,13-16H2,1-5H3/t18-,22-,23+/m0/s1
InChIKeyDJMXSZJRIQALSQ-OFAXGOBFSA-N
MW582.17 g/mol
LogP6.26
Rot. Bonds8

About [(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

[(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 (PubChem CID 168948799) has the molecular formula C30H36ClN5O3S and a molecular weight of 582.17 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID168948799
Molecular FormulaC30H36ClN5O3S
Molecular Weight582.17 g/mol
Exact Mass581.22
IUPAC Name[(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
SMILESCCC[C@@H]([C@@H](CC)OC)N(C)C(=O)O[C@@H]1Cc2sc3c(c2C1)C(c1ccccc1Cl)=NC1(CC1)c1nnc(C)n1-3
InChIInChI=1S/C30H36ClN5O3S/c1-6-10-22(23(7-2)38-5)35(4)29(37)39-18-15-20-24(16-18)40-27-25(20)26(19-11-8-9-12-21(19)31)32-30(13-14-30)28-34-33-17(3)36(27)28/h8-9,11-12,18,22-23H,6-7,10,13-16H2,1-5H3/t18-,22-,23+/m0/s1
InChIKeyDJMXSZJRIQALSQ-OFAXGOBFSA-N
XLogP6.26
TPSA81.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.17
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC[C@@H]([C@@H](CC)OC)N(C)C(=O)O[C@@H]1Cc2sc3c(c2C1)C(c1ccccc1Cl)=NC1(CC1)c1nnc(C)n1-3.
What is the InChIKey of [(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?
The InChIKey is DJMXSZJRIQALSQ-OFAXGOBFSA-N. The full InChI is InChI=1S/C30H36ClN5O3S/c1-6-10-22(23(7-2)38-5)35(4)29(37)39-18-15-20-24(16-18)40-27-25(20)26(19-11-8-9-12-21(19)31)32-30(13-14-30)28-34-33-17(3)36(27)28/h8-9,11-12,18,22-23H,6-7,10,13-16H2,1-5H3/t18-,22-,23+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 582.17 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 168948799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).