(9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione

C31H32N6O6 — CID 138806050

IUPAC(9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
SMILESCOc1ccc2cc1OCCCN(C(=O)c1cnccn1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C
InChIInChI=1S/C31H32N6O6/c1-20-24-18-34-29(39)23(15-21-7-4-3-5-8-21)35-28(38)19-37(31(40)25-17-32-11-12-33-25)13-6-14-42-27-16-22(30(36-24)43-20)9-10-26(27)41-2/h3-5,7-12,16-17,23H,6,13-15,18-19H2,1-2H3,(H,34,39)(H,35,38)/t23-/m1/s1
InChIKeyFFYZYDRMGRVRDU-HSZRJFAPSA-N
MW584.63 g/mol
LogP2.72
Rot. Bonds4

About (9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione

(9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione (PubChem CID 138806050) has the molecular formula C31H32N6O6 and a molecular weight of 584.63 g/mol. Its IUPAC name is (9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione.

Molecular Properties

Compound Name(9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
PubChem CID138806050
Molecular FormulaC31H32N6O6
Molecular Weight584.63 g/mol
Exact Mass584.24
IUPAC Name(9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
SMILESCOc1ccc2cc1OCCCN(C(=O)c1cnccn1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C
InChIInChI=1S/C31H32N6O6/c1-20-24-18-34-29(39)23(15-21-7-4-3-5-8-21)35-28(38)19-37(31(40)25-17-32-11-12-33-25)13-6-14-42-27-16-22(30(36-24)43-20)9-10-26(27)41-2/h3-5,7-12,16-17,23H,6,13-15,18-19H2,1-2H3,(H,34,39)(H,35,38)/t23-/m1/s1
InChIKeyFFYZYDRMGRVRDU-HSZRJFAPSA-N
XLogP2.72
TPSA148.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.63
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione with MolForge

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Related Compounds

(9R)-9-benzyl-13-(1-ethylpyrazole-3-carbonyl)-19-methoxy-4-methyl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138808560
acetic acid;(9R)-9-benzyl-19-methoxy-4-methyl-13-[(3S)-piperidine-3-carbonyl]-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 154923740
(9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138809836
(9R)-9-benzyl-13-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-19-methoxy-4-methyl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138810556
(9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene
CID 138807200
(9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 139599136
(9S)-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-15-(1H-pyrrole-3-carbonyl)-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione
CID 138807225
(9S)-15-[4-(2-aminoethyl)benzoyl]-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione;hydrochloride
CID 154921879
(11S)-11-benzyl-21-methoxy-15-(2-phenylmethoxyacetyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157020196
(11S)-11-benzyl-21-methoxy-15-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157011410
5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 157015046
N-(2,3-dihydro-1H-inden-5-yl)-4-[(9S)-19-methoxy-4-methyl-8,11-dioxo-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaen-13-yl]-4-oxobutanamide
CID 138807261

Frequently Asked Questions

What is the IUPAC name of (9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione?
The IUPAC name of (9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione (CID 138806050) is (9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione.
What is the SMILES notation for (9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione?
The canonical SMILES for (9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione is COc1ccc2cc1OCCCN(C(=O)c1cnccn1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C.
What is the InChIKey of (9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione?
The InChIKey is FFYZYDRMGRVRDU-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H32N6O6/c1-20-24-18-34-29(39)23(15-21-7-4-3-5-8-21)35-28(38)19-37(31(40)25-17-32-11-12-33-25)13-6-14-42-27-16-22(30(36-24)43-20)9-10-26(27)41-2/h3-5,7-12,16-17,23H,6,13-15,18-19H2,1-2H3,(H,34,39)(H,35,38)/t23-/m1/s1.
What are the key properties of (9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione?
(9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione has a molecular weight of 584.63 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione is sourced from PubChem (CID 138806050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).