(9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide

C24H22ClN7OS — CID 164607717

IUPAC(9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
SMILESCc1nnc2n1-c1sc3c(c1[C@H](c1ccccc1Cl)NC2)C[C@H](C(=O)NCc1cncnc1)C3
InChIInChI=1S/C24H22ClN7OS/c1-13-30-31-20-11-28-22(16-4-2-3-5-18(16)25)21-17-6-15(7-19(17)34-24(21)32(13)20)23(33)29-10-14-8-26-12-27-9-14/h2-5,8-9,12,15,22,28H,6-7,10-11H2,1H3,(H,29,33)/t15-,22-/m0/s1
InChIKeyHIZLYZCARDVSQZ-NYHFZMIOSA-N
MW492.01 g/mol
LogP3.30
Rot. Bonds4

About (9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide

(9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide (PubChem CID 164607717) has the molecular formula C24H22ClN7OS and a molecular weight of 492.01 g/mol. Its IUPAC name is (9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide.

Molecular Properties

Compound Name(9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
PubChem CID164607717
Molecular FormulaC24H22ClN7OS
Molecular Weight492.01 g/mol
Exact Mass491.13
IUPAC Name(9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
SMILESCc1nnc2n1-c1sc3c(c1[C@H](c1ccccc1Cl)NC2)C[C@H](C(=O)NCc1cncnc1)C3
InChIInChI=1S/C24H22ClN7OS/c1-13-30-31-20-11-28-22(16-4-2-3-5-18(16)25)21-17-6-15(7-19(17)34-24(21)32(13)20)23(33)29-10-14-8-26-12-27-9-14/h2-5,8-9,12,15,22,28H,6-7,10-11H2,1H3,(H,29,33)/t15-,22-/m0/s1
InChIKeyHIZLYZCARDVSQZ-NYHFZMIOSA-N
XLogP3.30
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.01
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
CID 163298798
[(9R,13S)-3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone
CID 164607722
(5S)-2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-3-[(2-chlorophenyl)methyl]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxamide
CID 167076588
N-[[4-[(2,3-dihydro-1H-indene-2-carbonylamino)methyl]phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 155137344
N-benzyl-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 51291733
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
(2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide
CID 93076759
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
2-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640382
4-amino-N-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 56666872
2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 93134531
(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

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide?
The IUPAC name of (9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide (CID 164607717) is (9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide.
What is the SMILES notation for (9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide?
The canonical SMILES for (9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide is Cc1nnc2n1-c1sc3c(c1[C@H](c1ccccc1Cl)NC2)C[C@H](C(=O)NCc1cncnc1)C3.
What is the InChIKey of (9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide?
The InChIKey is HIZLYZCARDVSQZ-NYHFZMIOSA-N. The full InChI is InChI=1S/C24H22ClN7OS/c1-13-30-31-20-11-28-22(16-4-2-3-5-18(16)25)21-17-6-15(7-19(17)34-24(21)32(13)20)23(33)29-10-14-8-26-12-27-9-14/h2-5,8-9,12,15,22,28H,6-7,10-11H2,1H3,(H,29,33)/t15-,22-/m0/s1.
What are the key properties of (9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide?
(9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide has a molecular weight of 492.01 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide is sourced from PubChem (CID 164607717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).