6-propan-2-yl-1-(3-thiapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)isoquinoline

C34H25NS — CID 168811469

IUPAC6-propan-2-yl-1-(3-thiapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)isoquinoline
SMILESCC(C)c1ccc2c(-c3cc4c(s3)-c3ccccc3-c3ccccc3-c3ccccc3-4)nccc2c1
InChIInChI=1S/C34H25NS/c1-21(2)22-15-16-24-23(19-22)17-18-35-33(24)32-20-31-29-13-6-5-11-27(29)25-9-3-4-10-26(25)28-12-7-8-14-30(28)34(31)36-32/h3-21H,1-2H3/b27-25-,28-26-,31-29-,34-30+
InChIKeyIDCLBAYLCCLQQR-YFWNHRLWSA-N
MW479.65 g/mol
LogP10.07
Rot. Bonds2

About 6-propan-2-yl-1-(3-thiapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)isoquinoline

6-propan-2-yl-1-(3-thiapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)isoquinoline (PubChem CID 168811469) has the molecular formula C34H25NS and a molecular weight of 479.65 g/mol. Its IUPAC name is 6-propan-2-yl-1-(3-thiapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)isoquinoline.

Molecular Properties

Compound Name6-propan-2-yl-1-(3-thiapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)isoquinoline
PubChem CID168811469
Molecular FormulaC34H25NS
Molecular Weight479.65 g/mol
Exact Mass479.17
IUPAC Name6-propan-2-yl-1-(3-thiapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)isoquinoline
SMILESCC(C)c1ccc2c(-c3cc4c(s3)-c3ccccc3-c3ccccc3-c3ccccc3-4)nccc2c1
InChIInChI=1S/C34H25NS/c1-21(2)22-15-16-24-23(19-22)17-18-35-33(24)32-20-31-29-13-6-5-11-27(29)25-9-3-4-10-26(25)28-12-7-8-14-30(28)34(31)36-32/h3-21H,1-2H3/b27-25-,28-26-,31-29-,34-30+
InChIKeyIDCLBAYLCCLQQR-YFWNHRLWSA-N
XLogP10.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-propan-2-yl-1-(3-thiapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)isoquinoline with MolForge

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

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Related Compounds

6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline
CID 130343559
6-propan-2-yl-1-(3-propan-2-ylphenyl)isoquinoline
CID 149405285
1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)-6-propan-2-ylisoquinoline
CID 167259543
1-(9,9-dimethylfluoren-2-yl)-6-propan-2-ylisoquinoline
CID 121282910
1-(2,5-dimethylphenyl)-7-propan-2-ylisoquinoline
CID 118074690
6-propan-2-yl-1-(4-propan-2-ylphenanthren-2-yl)isoquinoline
CID 170661018
5-propan-2-yl-8-(6-propan-2-ylisoquinolin-1-yl)phenanthridin-5-ium
CID 167320648
1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline
CID 158566063
CID 162485878
CID 162485878
1-(4-fluoro-2,3,5-trimethylphenyl)-7-propan-2-ylisoquinoline
CID 166878735
1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline
CID 102348703
1-methyl-6-propan-2-ylnaphthalene
CID 58126565

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-1-(3-thiapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)isoquinoline?
The IUPAC name of 6-propan-2-yl-1-(3-thiapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)isoquinoline (CID 168811469) is 6-propan-2-yl-1-(3-thiapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)isoquinoline.
What is the SMILES notation for 6-propan-2-yl-1-(3-thiapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)isoquinoline?
The canonical SMILES for 6-propan-2-yl-1-(3-thiapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)isoquinoline is CC(C)c1ccc2c(-c3cc4c(s3)-c3ccccc3-c3ccccc3-c3ccccc3-4)nccc2c1.
What is the InChIKey of 6-propan-2-yl-1-(3-thiapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)isoquinoline?
The InChIKey is IDCLBAYLCCLQQR-YFWNHRLWSA-N. The full InChI is InChI=1S/C34H25NS/c1-21(2)22-15-16-24-23(19-22)17-18-35-33(24)32-20-31-29-13-6-5-11-27(29)25-9-3-4-10-26(25)28-12-7-8-14-30(28)34(31)36-32/h3-21H,1-2H3/b27-25-,28-26-,31-29-,34-30+.
What are the key properties of 6-propan-2-yl-1-(3-thiapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)isoquinoline?
6-propan-2-yl-1-(3-thiapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)isoquinoline has a molecular weight of 479.65 g/mol, XLogP of 10.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-1-(3-thiapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)isoquinoline is sourced from PubChem (CID 168811469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).