(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

C25H28ClN5O2S — CID 168948813

IUPAC(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
SMILESCc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=N[C@@H]2C)C[C@H](C)C3.O=CN1CCOCC1
InChIInChI=1S/C20H19ClN4S.C5H9NO2/c1-10-8-14-16(9-10)26-20-17(14)18(13-6-4-5-7-15(13)21)22-11(2)19-24-23-12(3)25(19)20;7-5-6-1-3-8-4-2-6/h4-7,10-11H,8-9H2,1-3H3;5H,1-4H2/t10-,11+;/m0./s1
InChIKeyWKEUKTBAQYFVMV-VZXYPILPSA-N
MW498.05 g/mol
LogP4.41
Rot. Bonds2

About (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

(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 (PubChem CID 168948813) has the molecular formula C25H28ClN5O2S and a molecular weight of 498.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168948813
Molecular FormulaC25H28ClN5O2S
Molecular Weight498.05 g/mol
Exact Mass497.17
IUPAC Name(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
SMILESCc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=N[C@@H]2C)C[C@H](C)C3.O=CN1CCOCC1
InChIInChI=1S/C20H19ClN4S.C5H9NO2/c1-10-8-14-16(9-10)26-20-17(14)18(13-6-4-5-7-15(13)21)22-11(2)19-24-23-12(3)25(19)20;7-5-6-1-3-8-4-2-6/h4-7,10-11H,8-9H2,1-3H3;5H,1-4H2/t10-,11+;/m0./s1
InChIKeyWKEUKTBAQYFVMV-VZXYPILPSA-N
XLogP4.41
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

7-(2-chlorophenyl)-4-iodo-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14851914
[2-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethanone
CID 12971824
methyl 3-[7-(2-chlorophenyl)-13-methyl-4-morpholin-4-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate
CID 70370157
1-[4-[2-[7-(2-chlorophenyl)-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]phenyl]-2-methylpropan-2-ol
CID 14649625
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
9-[2-chloro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,7-dimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
CID 19780661
(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
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-[(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
[(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
3,7-dimethyl-9-[4-(2-phenylethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
CID 19780660
[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone
CID 3064647

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=N[C@@H]2C)C[C@H](C)C3.O=CN1CCOCC1.
What is the InChIKey of (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?
The InChIKey is WKEUKTBAQYFVMV-VZXYPILPSA-N. The full InChI is InChI=1S/C20H19ClN4S.C5H9NO2/c1-10-8-14-16(9-10)26-20-17(14)18(13-6-4-5-7-15(13)21)22-11(2)19-24-23-12(3)25(19)20;7-5-6-1-3-8-4-2-6/h4-7,10-11H,8-9H2,1-3H3;5H,1-4H2/t10-,11+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 498.05 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168948813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).