(R)-(4-nitrophenyl)-[(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl]methanol;hydrate

C18H19N3O4 — CID 139081496

IUPAC(R)-(4-nitrophenyl)-[(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl]methanol;hydrate
SMILESO.O=[N+]([O-])c1ccc([C@H](O)[C@H]2CCN3Cc4ccccc4N=C23)cc1
InChIInChI=1S/C18H17N3O3.H2O/c22-17(12-5-7-14(8-6-12)21(23)24)15-9-10-20-11-13-3-1-2-4-16(13)19-18(15)20;/h1-8,15,17,22H,9-11H2;1H2/t15-,17+;/m1./s1
InChIKeyOYVRORLLYLMAJX-KALLACGZSA-N
MW341.37 g/mol
LogP2.37
Rot. Bonds3

About (R)-(4-nitrophenyl)-[(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl]methanol;hydrate

(R)-(4-nitrophenyl)-[(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl]methanol;hydrate (PubChem CID 139081496) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (R)-(4-nitrophenyl)-[(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl]methanol;hydrate.

Molecular Properties

Compound Name(R)-(4-nitrophenyl)-[(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl]methanol;hydrate
PubChem CID139081496
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(R)-(4-nitrophenyl)-[(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl]methanol;hydrate
SMILESO.O=[N+]([O-])c1ccc([C@H](O)[C@H]2CCN3Cc4ccccc4N=C23)cc1
InChIInChI=1S/C18H17N3O3.H2O/c22-17(12-5-7-14(8-6-12)21(23)24)15-9-10-20-11-13-3-1-2-4-16(13)19-18(15)20;/h1-8,15,17,22H,9-11H2;1H2/t15-,17+;/m1./s1
InChIKeyOYVRORLLYLMAJX-KALLACGZSA-N
XLogP2.37
TPSA110.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11276065
(2R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11195383
(3R,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one
CID 101194916
(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11615750
(3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one
CID 101338374
2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile
CID 24651458
(5R)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol
CID 97261548
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
(R)-[5-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-pyrrol-2-yl]-phenylmethanol
CID 129164320
(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 6952641
6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one
CID 102295657
(4-nitrophenyl)-piperidin-2-ylmethanol
CID 68538159

Frequently Asked Questions

What is the IUPAC name of (R)-(4-nitrophenyl)-[(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl]methanol;hydrate?
The IUPAC name of (R)-(4-nitrophenyl)-[(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl]methanol;hydrate (CID 139081496) is (R)-(4-nitrophenyl)-[(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl]methanol;hydrate.
What is the SMILES notation for (R)-(4-nitrophenyl)-[(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl]methanol;hydrate?
The canonical SMILES for (R)-(4-nitrophenyl)-[(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl]methanol;hydrate is O.O=[N+]([O-])c1ccc([C@H](O)[C@H]2CCN3Cc4ccccc4N=C23)cc1.
What is the InChIKey of (R)-(4-nitrophenyl)-[(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl]methanol;hydrate?
The InChIKey is OYVRORLLYLMAJX-KALLACGZSA-N. The full InChI is InChI=1S/C18H17N3O3.H2O/c22-17(12-5-7-14(8-6-12)21(23)24)15-9-10-20-11-13-3-1-2-4-16(13)19-18(15)20;/h1-8,15,17,22H,9-11H2;1H2/t15-,17+;/m1./s1.
What are the key properties of (R)-(4-nitrophenyl)-[(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl]methanol;hydrate?
(R)-(4-nitrophenyl)-[(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl]methanol;hydrate has a molecular weight of 341.37 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(4-nitrophenyl)-[(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl]methanol;hydrate is sourced from PubChem (CID 139081496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).