(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate

C49H66N4O12 — CID 160810416

IUPAC(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2.O=C1Cc2cccc(c2)OCCCO[C@@H]2C[C@@H](C(=O)O)N(C2)C(=O)[C@H](C2CCCCC2)N1
InChIInChI=1S/C25H34N2O6.C24H32N2O6/c1-31-25(30)21-15-20-16-27(21)24(29)23(18-8-3-2-4-9-18)26-22(28)14-17-7-5-10-19(13-17)32-11-6-12-33-20;27-21-13-16-6-4-9-18(12-16)31-10-5-11-32-19-14-20(24(29)30)26(15-19)23(28)22(25-21)17-7-2-1-3-8-17/h5,7,10,13,18,20-21,23H,2-4,6,8-9,11-12,14-16H2,1H3,(H,26,28);4,6,9,12,17,19-20,22H,1-3,5,7-8,10-11,13-15H2,(H,25,27)(H,29,30)/t20-,21+,23+;19-,20+,22+/m11/s1
InChIKeySEGAXIGPMASBSQ-PCFNWAKVSA-N
MW903.08 g/mol
LogP4.38
Rot. Bonds4

About (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate

(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate (PubChem CID 160810416) has the molecular formula C49H66N4O12 and a molecular weight of 903.08 g/mol. Its IUPAC name is (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate.

Molecular Properties

Compound Name(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate
PubChem CID160810416
Molecular FormulaC49H66N4O12
Molecular Weight903.08 g/mol
Exact Mass902.47
IUPAC Name(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2.O=C1Cc2cccc(c2)OCCCO[C@@H]2C[C@@H](C(=O)O)N(C2)C(=O)[C@H](C2CCCCC2)N1
InChIInChI=1S/C25H34N2O6.C24H32N2O6/c1-31-25(30)21-15-20-16-27(21)24(29)23(18-8-3-2-4-9-18)26-22(28)14-17-7-5-10-19(13-17)32-11-6-12-33-20;27-21-13-16-6-4-9-18(12-16)31-10-5-11-32-19-14-20(24(29)30)26(15-19)23(28)22(25-21)17-7-2-1-3-8-17/h5,7,10,13,18,20-21,23H,2-4,6,8-9,11-12,14-16H2,1H3,(H,26,28);4,6,9,12,17,19-20,22H,1-3,5,7-8,10-11,13-15H2,(H,25,27)(H,29,30)/t20-,21+,23+;19-,20+,22+/m11/s1
InChIKeySEGAXIGPMASBSQ-PCFNWAKVSA-N
XLogP4.38
TPSA199.34 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.08
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate?
The IUPAC name of (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate (CID 160810416) is (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate.
What is the SMILES notation for (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate?
The canonical SMILES for (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2.O=C1Cc2cccc(c2)OCCCO[C@@H]2C[C@@H](C(=O)O)N(C2)C(=O)[C@H](C2CCCCC2)N1.
What is the InChIKey of (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate?
The InChIKey is SEGAXIGPMASBSQ-PCFNWAKVSA-N. The full InChI is InChI=1S/C25H34N2O6.C24H32N2O6/c1-31-25(30)21-15-20-16-27(21)24(29)23(18-8-3-2-4-9-18)26-22(28)14-17-7-5-10-19(13-17)32-11-6-12-33-20;27-21-13-16-6-4-9-18(12-16)31-10-5-11-32-19-14-20(24(29)30)26(15-19)23(28)22(25-21)17-7-2-1-3-8-17/h5,7,10,13,18,20-21,23H,2-4,6,8-9,11-12,14-16H2,1H3,(H,26,28);4,6,9,12,17,19-20,22H,1-3,5,7-8,10-11,13-15H2,(H,25,27)(H,29,30)/t20-,21+,23+;19-,20+,22+/m11/s1.
What are the key properties of (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate?
(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate has a molecular weight of 903.08 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate is sourced from PubChem (CID 160810416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).