(3S)-7',8'-dimethoxy-1',3'-diphenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one

C31H24N4O3 — CID 2230738

IUPAC(3S)-7',8'-dimethoxy-1',3'-diphenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one
SMILESCOc1cc2c(cc1OC)[C@@]1(Nc3c-2c(-c2ccccc2)nn3-c2ccccc2)C(=O)Nc2ccccc21
InChIInChI=1S/C31H24N4O3/c1-37-25-17-21-23(18-26(25)38-2)31(22-15-9-10-16-24(22)32-30(31)36)33-29-27(21)28(19-11-5-3-6-12-19)34-35(29)20-13-7-4-8-14-20/h3-18,33H,1-2H3,(H,32,36)/t31-/m1/s1
InChIKeyBIRKNZFOCYENDR-WJOKGBTCSA-N
MW500.56 g/mol
LogP5.84
Rot. Bonds4

About (3S)-7',8'-dimethoxy-1',3'-diphenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one

(3S)-7',8'-dimethoxy-1',3'-diphenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one (PubChem CID 2230738) has the molecular formula C31H24N4O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is (3S)-7',8'-dimethoxy-1',3'-diphenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one.

Molecular Properties

Compound Name(3S)-7',8'-dimethoxy-1',3'-diphenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one
PubChem CID2230738
Molecular FormulaC31H24N4O3
Molecular Weight500.56 g/mol
Exact Mass500.18
IUPAC Name(3S)-7',8'-dimethoxy-1',3'-diphenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one
SMILESCOc1cc2c(cc1OC)[C@@]1(Nc3c-2c(-c2ccccc2)nn3-c2ccccc2)C(=O)Nc2ccccc21
InChIInChI=1S/C31H24N4O3/c1-37-25-17-21-23(18-26(25)38-2)31(22-15-9-10-16-24(22)32-30(31)36)33-29-27(21)28(19-11-5-3-6-12-19)34-35(29)20-13-7-4-8-14-20/h3-18,33H,1-2H3,(H,32,36)/t31-/m1/s1
InChIKeyBIRKNZFOCYENDR-WJOKGBTCSA-N
XLogP5.84
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-7',8'-dimethoxy-1',3'-diphenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one?
The IUPAC name of (3S)-7',8'-dimethoxy-1',3'-diphenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one (CID 2230738) is (3S)-7',8'-dimethoxy-1',3'-diphenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one.
What is the SMILES notation for (3S)-7',8'-dimethoxy-1',3'-diphenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one?
The canonical SMILES for (3S)-7',8'-dimethoxy-1',3'-diphenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one is COc1cc2c(cc1OC)[C@@]1(Nc3c-2c(-c2ccccc2)nn3-c2ccccc2)C(=O)Nc2ccccc21.
What is the InChIKey of (3S)-7',8'-dimethoxy-1',3'-diphenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one?
The InChIKey is BIRKNZFOCYENDR-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H24N4O3/c1-37-25-17-21-23(18-26(25)38-2)31(22-15-9-10-16-24(22)32-30(31)36)33-29-27(21)28(19-11-5-3-6-12-19)34-35(29)20-13-7-4-8-14-20/h3-18,33H,1-2H3,(H,32,36)/t31-/m1/s1.
What are the key properties of (3S)-7',8'-dimethoxy-1',3'-diphenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one?
(3S)-7',8'-dimethoxy-1',3'-diphenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one has a molecular weight of 500.56 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7',8'-dimethoxy-1',3'-diphenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one is sourced from PubChem (CID 2230738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).