4'-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol

C30H41N5O2 — CID 172720851

IUPAC4'-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol
SMILESCC(C)N1CCC[C@H]1COc1nc2c(c(N3[C@@H]4CC[C@H]3CNC4)n1)CCC1(CCc3ccc(O)cc31)C2
InChIInChI=1S/C30H41N5O2/c1-19(2)34-13-3-4-23(34)18-37-29-32-27-15-30(11-9-20-5-8-24(36)14-26(20)30)12-10-25(27)28(33-29)35-21-6-7-22(35)17-31-16-21/h5,8,14,19,21-23,31,36H,3-4,6-7,9-13,15-18H2,1-2H3/t21-,22+,23-,30?/m0/s1
InChIKeyGMNWBJQSKHESMR-ZCEVVRMQSA-N
MW503.69 g/mol
LogP3.75
Rot. Bonds5

About 4'-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol

4'-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol (PubChem CID 172720851) has the molecular formula C30H41N5O2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 4'-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol.

Molecular Properties

Compound Name4'-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol
PubChem CID172720851
Molecular FormulaC30H41N5O2
Molecular Weight503.69 g/mol
Exact Mass503.33
IUPAC Name4'-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol
SMILESCC(C)N1CCC[C@H]1COc1nc2c(c(N3[C@@H]4CC[C@H]3CNC4)n1)CCC1(CCc3ccc(O)cc31)C2
InChIInChI=1S/C30H41N5O2/c1-19(2)34-13-3-4-23(34)18-37-29-32-27-15-30(11-9-20-5-8-24(36)14-26(20)30)12-10-25(27)28(33-29)35-21-6-7-22(35)17-31-16-21/h5,8,14,19,21-23,31,36H,3-4,6-7,9-13,15-18H2,1-2H3/t21-,22+,23-,30?/m0/s1
InChIKeyGMNWBJQSKHESMR-ZCEVVRMQSA-N
XLogP3.75
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4'-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol with MolForge

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Related Compounds

4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]
CID 172825082
2-[(2S)-4-[6-hydroxy-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-methylpiperazin-2-yl]acetonitrile
CID 172685252
7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]
CID 172816455
4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]
CID 172775350
2-[(2S)-4-[6-hydroxy-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
CID 172703505
7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]
CID 172754886
2-[(2S)-4-[(4S)-6-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167092609
(3S)-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]
CID 172744560
1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 157086521
tert-butyl (2S)-4-[7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 172794041
tert-butyl (1R,5S)-3-[2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172737347
2-[(2S)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[1,3-dihydroisothiochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 166651950

Frequently Asked Questions

What is the IUPAC name of 4'-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol?
The IUPAC name of 4'-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol (CID 172720851) is 4'-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol.
What is the SMILES notation for 4'-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol?
The canonical SMILES for 4'-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol is CC(C)N1CCC[C@H]1COc1nc2c(c(N3[C@@H]4CC[C@H]3CNC4)n1)CCC1(CCc3ccc(O)cc31)C2.
What is the InChIKey of 4'-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol?
The InChIKey is GMNWBJQSKHESMR-ZCEVVRMQSA-N. The full InChI is InChI=1S/C30H41N5O2/c1-19(2)34-13-3-4-23(34)18-37-29-32-27-15-30(11-9-20-5-8-24(36)14-26(20)30)12-10-25(27)28(33-29)35-21-6-7-22(35)17-31-16-21/h5,8,14,19,21-23,31,36H,3-4,6-7,9-13,15-18H2,1-2H3/t21-,22+,23-,30?/m0/s1.
What are the key properties of 4'-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol?
4'-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol has a molecular weight of 503.69 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol is sourced from PubChem (CID 172720851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).