(1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone

C33H37N5O5S — CID 162633731

IUPAC(1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone
SMILESO=C(c1cc2ccccc2cn1)N1CCCCN(C(=O)C2CCS(=O)(=O)C2)CCOc2cccc(c2)-c2nccn2CCC1
InChIInChI=1S/C33H37N5O5S/c39-32(28-11-20-44(41,42)24-28)38-14-4-3-13-37(33(40)30-22-25-7-1-2-8-27(25)23-35-30)16-6-15-36-17-12-34-31(36)26-9-5-10-29(21-26)43-19-18-38/h1-2,5,7-10,12,17,21-23,28H,3-4,6,11,13-16,18-20,24H2
InChIKeyJNMCKTRWUQTTHG-UHFFFAOYSA-N
MW615.76 g/mol
LogP4.07
Rot. Bonds2

About (1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone

(1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone (PubChem CID 162633731) has the molecular formula C33H37N5O5S and a molecular weight of 615.76 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone
PubChem CID162633731
Molecular FormulaC33H37N5O5S
Molecular Weight615.76 g/mol
Exact Mass615.25
IUPAC Name(1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone
SMILESO=C(c1cc2ccccc2cn1)N1CCCCN(C(=O)C2CCS(=O)(=O)C2)CCOc2cccc(c2)-c2nccn2CCC1
InChIInChI=1S/C33H37N5O5S/c39-32(28-11-20-44(41,42)24-28)38-14-4-3-13-37(33(40)30-22-25-7-1-2-8-27(25)23-35-30)16-6-15-36-17-12-34-31(36)26-9-5-10-29(21-26)43-19-18-38/h1-2,5,7-10,12,17,21-23,28H,3-4,6,11,13-16,18-20,24H2
InChIKeyJNMCKTRWUQTTHG-UHFFFAOYSA-N
XLogP4.07
TPSA114.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.76
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone with MolForge

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Related Compounds

[10-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-(oxolan-2-yl)methanone
CID 164690850
1-[4-[9-(oxane-3-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]piperidin-1-yl]ethanone
CID 162626637
[15-(1,3-dihydro-2-benzofuran-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone
CID 164693434
[9-(1,3-oxazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 164688846
2-methyl-1-[2-oxo-2-[15-[(2R)-oxolane-2-carbonyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]ethyl]indole-3-carbonitrile
CID 162634396
(4S)-4-[15-[2-(trifluoromethyl)phenyl]sulfonyl-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10-carbonyl]-1,3-oxazolidin-2-one
CID 162632360
1-[14-(5-phenyl-1,2-oxazole-3-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-2-pyridin-3-ylethanone
CID 162629420
1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 162638653
formic acid;(3-methylsulfonylphenyl)-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone
CID 171317557
N,N-dimethyl-10-[2-(oxolan-2-ylmethoxy)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-15-sulfonamide
CID 162629478
1-[15-(2-ethoxyacetyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
CID 164687807
(11R)-11-(2-methylpropyl)-15-(1-phenyltriazole-4-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 157017397

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone (CID 162633731) is (1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone is O=C(c1cc2ccccc2cn1)N1CCCCN(C(=O)C2CCS(=O)(=O)C2)CCOc2cccc(c2)-c2nccn2CCC1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone?
The InChIKey is JNMCKTRWUQTTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O5S/c39-32(28-11-20-44(41,42)24-28)38-14-4-3-13-37(33(40)30-22-25-7-1-2-8-27(25)23-35-30)16-6-15-36-17-12-34-31(36)26-9-5-10-29(21-26)43-19-18-38/h1-2,5,7-10,12,17,21-23,28H,3-4,6,11,13-16,18-20,24H2.
What are the key properties of (1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone?
(1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone has a molecular weight of 615.76 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone is sourced from PubChem (CID 162633731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).