(14S)-14-benzyl-7-methoxy-19-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

C36H41N9O5 — CID 131923750

IUPAC(14S)-14-benzyl-7-methoxy-19-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
SMILESCOc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)c1c(C)nn3c(C)cc(C)nc13)CCNC(=O)[C@H](Cc1ccccc1)NC2=O
InChIInChI=1S/C36H41N9O5/c1-23-20-24(2)45-33(38-23)31(25(3)41-45)36(48)43-17-14-27-22-44(42-40-27)16-9-19-50-32-28(12-8-13-30(32)49-4)34(46)39-29(35(47)37-15-18-43)21-26-10-6-5-7-11-26/h5-8,10-13,20,22,29H,9,14-19,21H2,1-4H3,(H,37,47)(H,39,46)/t29-/m0/s1
InChIKeyLOIOHSKPILDUKN-LJAQVGFWSA-N
MW679.78 g/mol
LogP2.88
Rot. Bonds4

About (14S)-14-benzyl-7-methoxy-19-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

(14S)-14-benzyl-7-methoxy-19-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (PubChem CID 131923750) has the molecular formula C36H41N9O5 and a molecular weight of 679.78 g/mol. Its IUPAC name is (14S)-14-benzyl-7-methoxy-19-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

Molecular Properties

Compound Name(14S)-14-benzyl-7-methoxy-19-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
PubChem CID131923750
Molecular FormulaC36H41N9O5
Molecular Weight679.78 g/mol
Exact Mass679.32
IUPAC Name(14S)-14-benzyl-7-methoxy-19-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
SMILESCOc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)c1c(C)nn3c(C)cc(C)nc13)CCNC(=O)[C@H](Cc1ccccc1)NC2=O
InChIInChI=1S/C36H41N9O5/c1-23-20-24(2)45-33(38-23)31(25(3)41-45)36(48)43-17-14-27-22-44(42-40-27)16-9-19-50-32-28(12-8-13-30(32)49-4)34(46)39-29(35(47)37-15-18-43)21-26-10-6-5-7-11-26/h5-8,10-13,20,22,29H,9,14-19,21H2,1-4H3,(H,37,47)(H,39,46)/t29-/m0/s1
InChIKeyLOIOHSKPILDUKN-LJAQVGFWSA-N
XLogP2.88
TPSA157.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (14S)-14-benzyl-7-methoxy-19-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (14S)-14-benzyl-7-methoxy-19-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
The IUPAC name of (14S)-14-benzyl-7-methoxy-19-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (CID 131923750) is (14S)-14-benzyl-7-methoxy-19-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.
What is the SMILES notation for (14S)-14-benzyl-7-methoxy-19-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
The canonical SMILES for (14S)-14-benzyl-7-methoxy-19-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)c1c(C)nn3c(C)cc(C)nc13)CCNC(=O)[C@H](Cc1ccccc1)NC2=O.
What is the InChIKey of (14S)-14-benzyl-7-methoxy-19-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
The InChIKey is LOIOHSKPILDUKN-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H41N9O5/c1-23-20-24(2)45-33(38-23)31(25(3)41-45)36(48)43-17-14-27-22-44(42-40-27)16-9-19-50-32-28(12-8-13-30(32)49-4)34(46)39-29(35(47)37-15-18-43)21-26-10-6-5-7-11-26/h5-8,10-13,20,22,29H,9,14-19,21H2,1-4H3,(H,37,47)(H,39,46)/t29-/m0/s1.
What are the key properties of (14S)-14-benzyl-7-methoxy-19-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
(14S)-14-benzyl-7-methoxy-19-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione has a molecular weight of 679.78 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-14-benzyl-7-methoxy-19-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is sourced from PubChem (CID 131923750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).