(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

C33H37N5O4 — CID 162766548

IUPAC(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
SMILESC[C@@H](O)C(=O)N1CC2CCC(C1)N2c1nc(OC[C@@H]2CCCN2C)nc2cc(-c3cc(O)cc4ccccc34)ccc12
InChIInChI=1S/C33H37N5O4/c1-20(39)32(41)37-17-23-10-11-24(18-37)38(23)31-28-12-9-22(29-16-26(40)14-21-6-3-4-8-27(21)29)15-30(28)34-33(35-31)42-19-25-7-5-13-36(25)2/h3-4,6,8-9,12,14-16,20,23-25,39-40H,5,7,10-11,13,17-19H2,1-2H3/t20-,23?,24?,25+/m1/s1
InChIKeyMIDODPIVEFKMRB-PTNSOUGSSA-N
MW567.69 g/mol
LogP4.19
Rot. Bonds6

About (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

(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 (PubChem CID 162766548) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162766548
Molecular FormulaC33H37N5O4
Molecular Weight567.69 g/mol
Exact Mass567.28
IUPAC Name(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
SMILESC[C@@H](O)C(=O)N1CC2CCC(C1)N2c1nc(OC[C@@H]2CCCN2C)nc2cc(-c3cc(O)cc4ccccc34)ccc12
InChIInChI=1S/C33H37N5O4/c1-20(39)32(41)37-17-23-10-11-24(18-37)38(23)31-28-12-9-22(29-16-26(40)14-21-6-3-4-8-27(21)29)15-30(28)34-33(35-31)42-19-25-7-5-13-36(25)2/h3-4,6,8-9,12,14-16,20,23-25,39-40H,5,7,10-11,13,17-19H2,1-2H3/t20-,23?,24?,25+/m1/s1
InChIKeyMIDODPIVEFKMRB-PTNSOUGSSA-N
XLogP4.19
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)C(=O)N1CC2CCC(C1)N2c1nc(OC[C@@H]2CCCN2C)nc2cc(-c3cc(O)cc4ccccc34)ccc12.
What is the InChIKey of (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?
The InChIKey is MIDODPIVEFKMRB-PTNSOUGSSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-20(39)32(41)37-17-23-10-11-24(18-37)38(23)31-28-12-9-22(29-16-26(40)14-21-6-3-4-8-27(21)29)15-30(28)34-33(35-31)42-19-25-7-5-13-36(25)2/h3-4,6,8-9,12,14-16,20,23-25,39-40H,5,7,10-11,13,17-19H2,1-2H3/t20-,23?,24?,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 567.69 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162766548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).