(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

C32H36N6O6 — CID 138808560

IUPAC(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
SMILESCCn1ccc(C(=O)N2CCCOc3cc(ccc3OC)-c3nc(c(C)o3)CNC(=O)[C@@H](Cc3ccccc3)NC(=O)C2)n1
InChIInChI=1S/C32H36N6O6/c1-4-38-15-13-24(36-38)32(41)37-14-8-16-43-28-18-23(11-12-27(28)42-3)31-35-26(21(2)44-31)19-33-30(40)25(34-29(39)20-37)17-22-9-6-5-7-10-22/h5-7,9-13,15,18,25H,4,8,14,16-17,19-20H2,1-3H3,(H,33,40)(H,34,39)/t25-/m1/s1
InChIKeyKHTUMNHPPQIYQZ-RUZDIDTESA-N
MW600.68 g/mol
LogP3.14
Rot. Bonds5

About (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

(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 (PubChem CID 138808560) has the molecular formula C32H36N6O6 and a molecular weight of 600.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138808560
Molecular FormulaC32H36N6O6
Molecular Weight600.68 g/mol
Exact Mass600.27
IUPAC Name(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
SMILESCCn1ccc(C(=O)N2CCCOc3cc(ccc3OC)-c3nc(c(C)o3)CNC(=O)[C@@H](Cc3ccccc3)NC(=O)C2)n1
InChIInChI=1S/C32H36N6O6/c1-4-38-15-13-24(36-38)32(41)37-14-8-16-43-28-18-23(11-12-27(28)42-3)31-35-26(21(2)44-31)19-33-30(40)25(34-29(39)20-37)17-22-9-6-5-7-10-22/h5-7,9-13,15,18,25H,4,8,14,16-17,19-20H2,1-3H3,(H,33,40)(H,34,39)/t25-/m1/s1
InChIKeyKHTUMNHPPQIYQZ-RUZDIDTESA-N
XLogP3.14
TPSA140.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.68
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(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
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-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
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
(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
(11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-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-carboxamide
CID 164690258

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1ccc(C(=O)N2CCCOc3cc(ccc3OC)-c3nc(c(C)o3)CNC(=O)[C@@H](Cc3ccccc3)NC(=O)C2)n1.
What is the InChIKey of (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?
The InChIKey is KHTUMNHPPQIYQZ-RUZDIDTESA-N. The full InChI is InChI=1S/C32H36N6O6/c1-4-38-15-13-24(36-38)32(41)37-14-8-16-43-28-18-23(11-12-27(28)42-3)31-35-26(21(2)44-31)19-33-30(40)25(34-29(39)20-37)17-22-9-6-5-7-10-22/h5-7,9-13,15,18,25H,4,8,14,16-17,19-20H2,1-3H3,(H,33,40)(H,34,39)/t25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 600.68 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138808560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).