CID 163884042

C30H38FN4OS+ — CID 163884042

IUPAC—
SMILESCC(C)NCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN([SH+](=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C30H37FN4OS/c1-21(2)32-19-30-17-22-18-33-35(26-10-8-25(31)9-11-26)28(22)16-24(30)14-15-34(20-30)37(36)27-12-6-23(7-13-27)29(3,4)5/h6-13,16,18,21,32H,14-15,17,19-20H2,1-5H3/p+1
InChIKeyPVUASNLSPKLKGA-UHFFFAOYSA-O
MW521.73 g/mol
LogP5.61
Rot. Bonds6

About CID 163884042

CID 163884042 (PubChem CID 163884042) has the molecular formula C30H38FN4OS+ and a molecular weight of 521.73 g/mol.

Molecular Properties

Compound NameCID 163884042
PubChem CID163884042
Molecular FormulaC30H38FN4OS+
Molecular Weight521.73 g/mol
Exact Mass521.27
IUPAC Name—
SMILESCC(C)NCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN([SH+](=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C30H37FN4OS/c1-21(2)32-19-30-17-22-18-33-35(26-10-8-25(31)9-11-26)28(22)16-24(30)14-15-34(20-30)37(36)27-12-6-23(7-13-27)29(3,4)5/h6-13,16,18,21,32H,14-15,17,19-20H2,1-5H3/p+1
InChIKeyPVUASNLSPKLKGA-UHFFFAOYSA-O
XLogP5.61
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.73
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 67096848
2-[2-[[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]ethylamino]ethanol
CID 71063596
3-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]propanenitrile
CID 67096861
tert-butyl (4aR)-4a-(cyclopropylmethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
CID 86694771
4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 156867614
1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 67096809
(4aS)-4a-ethyl-1-(4-fluorophenyl)-6-pyridin-3-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 70645416
(4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-methylphenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11519645
(4aS)-1-(4-fluorophenyl)-4a-methyl-6-piperidin-1-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11561027
[(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-phenylsulfanium
CID 147831002
(4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one
CID 58980267
(4aR)-1-(4-fluorophenyl)-4a-methylspiro[6,7-dihydro-4H-cyclopenta[f]indazole-5,1'-cyclopentane]
CID 58713709

Frequently Asked Questions

What is the IUPAC name of CID 163884042?
The IUPAC name of CID 163884042 (CID 163884042) is not available.
What is the SMILES notation for CID 163884042?
The canonical SMILES for CID 163884042 is CC(C)NCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN([SH+](=O)c1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of CID 163884042?
The InChIKey is PVUASNLSPKLKGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H37FN4OS/c1-21(2)32-19-30-17-22-18-33-35(26-10-8-25(31)9-11-26)28(22)16-24(30)14-15-34(20-30)37(36)27-12-6-23(7-13-27)29(3,4)5/h6-13,16,18,21,32H,14-15,17,19-20H2,1-5H3/p+1.
What are the key properties of CID 163884042?
CID 163884042 has a molecular weight of 521.73 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163884042 is sourced from PubChem (CID 163884042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).