(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

C31H34N6O4 — CID 167400196

IUPAC(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
SMILESCN1CCC[C@H]1COc1nc(N2[C@@H]3CC[C@H]2CN(C(=O)NO)C3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1
InChIInChI=1S/C31H34N6O4/c1-35-12-4-6-23(35)18-41-30-32-28-14-20(27-15-24(38)13-19-5-2-3-7-25(19)27)8-11-26(28)29(33-30)37-21-9-10-22(37)17-36(16-21)31(39)34-40/h2-3,5,7-8,11,13-15,21-23,38,40H,4,6,9-10,12,16-18H2,1H3,(H,34,39)/t21-,22+,23-/m0/s1
InChIKeyYJQQCRJFZQCWPT-ZRBLBEILSA-N
MW554.65 g/mol
LogP4.38
Rot. Bonds5

About (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

(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 (PubChem CID 167400196) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167400196
Molecular FormulaC31H34N6O4
Molecular Weight554.65 g/mol
Exact Mass554.26
IUPAC Name(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
SMILESCN1CCC[C@H]1COc1nc(N2[C@@H]3CC[C@H]2CN(C(=O)NO)C3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1
InChIInChI=1S/C31H34N6O4/c1-35-12-4-6-23(35)18-41-30-32-28-14-20(27-15-24(38)13-19-5-2-3-7-25(19)27)8-11-26(28)29(33-30)37-21-9-10-22(37)17-36(16-21)31(39)34-40/h2-3,5,7-8,11,13-15,21-23,38,40H,4,6,9-10,12,16-18H2,1H3,(H,34,39)/t21-,22+,23-/m0/s1
InChIKeyYJQQCRJFZQCWPT-ZRBLBEILSA-N
XLogP4.38
TPSA114.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
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
(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
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
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
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
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-[(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
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
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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methoxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170362407

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCC[C@H]1COc1nc(N2[C@@H]3CC[C@H]2CN(C(=O)NO)C3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1.
What is the InChIKey of (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?
The InChIKey is YJQQCRJFZQCWPT-ZRBLBEILSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-35-12-4-6-23(35)18-41-30-32-28-14-20(27-15-24(38)13-19-5-2-3-7-25(19)27)8-11-26(28)29(33-30)37-21-9-10-22(37)17-36(16-21)31(39)34-40/h2-3,5,7-8,11,13-15,21-23,38,40H,4,6,9-10,12,16-18H2,1H3,(H,34,39)/t21-,22+,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 554.65 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167400196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).