3-[3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one

C33H34N8O4 — CID 167400068

IUPAC3-[3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)c2n[nH]c(=O)[nH]2)c2ccc(-c3cc(O)cc4ccccc34)cc2n1
InChIInChI=1S/C33H34N8O4/c1-39-12-4-6-23(39)18-45-33-34-28-14-20(27-15-24(42)13-19-5-2-3-7-25(19)27)8-11-26(28)30(36-33)40-16-21-9-10-22(17-40)41(21)31(43)29-35-32(44)38-37-29/h2-3,5,7-8,11,13-15,21-23,42H,4,6,9-10,12,16-18H2,1H3,(H2,35,37,38,44)/t21?,22?,23-/m0/s1
InChIKeyVFNQIYLGXPPXNM-VNXZQDSDSA-N
MW606.69 g/mol
LogP3.53
Rot. Bonds6

About 3-[3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 167400068) has the molecular formula C33H34N8O4 and a molecular weight of 606.69 g/mol. Its IUPAC name is 3-[3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID167400068
Molecular FormulaC33H34N8O4
Molecular Weight606.69 g/mol
Exact Mass606.27
IUPAC Name3-[3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)c2n[nH]c(=O)[nH]2)c2ccc(-c3cc(O)cc4ccccc34)cc2n1
InChIInChI=1S/C33H34N8O4/c1-39-12-4-6-23(39)18-45-33-34-28-14-20(27-15-24(42)13-19-5-2-3-7-25(19)27)8-11-26(28)30(36-33)40-16-21-9-10-22(17-40)41(21)31(43)29-35-32(44)38-37-29/h2-3,5,7-8,11,13-15,21-23,42H,4,6,9-10,12,16-18H2,1H3,(H2,35,37,38,44)/t21?,22?,23-/m0/s1
InChIKeyVFNQIYLGXPPXNM-VNXZQDSDSA-N
XLogP3.53
TPSA143.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.69
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

1-[(1R,5S)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-pyrazol-1-ylpropan-1-one
CID 167400498
(1S,5R)-N-hydroxy-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 167400196
(2R)-2-hydroxy-1-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
CID 162766548
4-[4-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 162766176
3-[(1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-oxopropanoic acid
CID 167399916
(1S,5R)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-methoxy-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 167400308
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-methylazetidin-2-yl)methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 162766624
4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 162766495
1-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-piperidin-4-ylethanone
CID 162766555
5-[2-[8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 162766509
N-(1-ethylpyrrolidin-3-yl)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 162766465
[(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 167400081

Frequently Asked Questions

What is the IUPAC name of 3-[3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 167400068) is 3-[3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one is CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)c2n[nH]c(=O)[nH]2)c2ccc(-c3cc(O)cc4ccccc34)cc2n1.
What is the InChIKey of 3-[3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is VFNQIYLGXPPXNM-VNXZQDSDSA-N. The full InChI is InChI=1S/C33H34N8O4/c1-39-12-4-6-23(39)18-45-33-34-28-14-20(27-15-24(42)13-19-5-2-3-7-25(19)27)8-11-26(28)30(36-33)40-16-21-9-10-22(17-40)41(21)31(43)29-35-32(44)38-37-29/h2-3,5,7-8,11,13-15,21-23,42H,4,6,9-10,12,16-18H2,1H3,(H2,35,37,38,44)/t21?,22?,23-/m0/s1.
What are the key properties of 3-[3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 606.69 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 167400068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).