4-[(3aR,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide

C18H21N5O5 — CID 138679844

IUPAC4-[(3aR,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide
SMILESCC(C)Oc1cc2c(N3C[C@H]4NC(=O)O[C@H]4C3CO)ncnc2cc1C(N)=O
InChIInChI=1S/C18H21N5O5/c1-8(2)27-14-4-9-11(3-10(14)16(19)25)20-7-21-17(9)23-5-12-15(13(23)6-24)28-18(26)22-12/h3-4,7-8,12-13,15,24H,5-6H2,1-2H3,(H2,19,25)(H,22,26)/t12-,13?,15-/m1/s1
InChIKeyCNXGZGBWMPHUTA-ILWWEHDPSA-N
MW387.40 g/mol
LogP0.17
Rot. Bonds5

About 4-[(3aR,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide

4-[(3aR,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide (PubChem CID 138679844) has the molecular formula C18H21N5O5 and a molecular weight of 387.40 g/mol. Its IUPAC name is 4-[(3aR,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide.

Molecular Properties

Compound Name4-[(3aR,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide
PubChem CID138679844
Molecular FormulaC18H21N5O5
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC Name4-[(3aR,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide
SMILESCC(C)Oc1cc2c(N3C[C@H]4NC(=O)O[C@H]4C3CO)ncnc2cc1C(N)=O
InChIInChI=1S/C18H21N5O5/c1-8(2)27-14-4-9-11(3-10(14)16(19)25)20-7-21-17(9)23-5-12-15(13(23)6-24)28-18(26)22-12/h3-4,7-8,12-13,15,24H,5-6H2,1-2H3,(H2,19,25)(H,22,26)/t12-,13?,15-/m1/s1
InChIKeyCNXGZGBWMPHUTA-ILWWEHDPSA-N
XLogP0.17
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(3aR,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide with MolForge

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Related Compounds

4-[(3aR,6R,6aR)-6-fluoro-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide
CID 138679831
4-[(3aR,6aR)-6-(difluoromethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide
CID 138679834
4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinazoline-7-carboxamide
CID 138679820
1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide
CID 138680023
4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide
CID 138679937
4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide
CID 138679845
1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide
CID 138679914
4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-cyclobutyloxyquinoline-7-carboxamide
CID 138679919
7-(dicyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide
CID 138679951
4-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-propan-2-yloxyquinoline-7-carboxamide
CID 138726883
4-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-6-propan-2-yloxyquinoline-7-carboxamide
CID 118414683
4-[[(1S)-2-bicyclo[2.2.1]heptanyl]oxy]-6-propan-2-yloxyquinoline-7-carboxamide
CID 168854215

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide?
The IUPAC name of 4-[(3aR,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide (CID 138679844) is 4-[(3aR,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide.
What is the SMILES notation for 4-[(3aR,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide?
The canonical SMILES for 4-[(3aR,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide is CC(C)Oc1cc2c(N3C[C@H]4NC(=O)O[C@H]4C3CO)ncnc2cc1C(N)=O.
What is the InChIKey of 4-[(3aR,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide?
The InChIKey is CNXGZGBWMPHUTA-ILWWEHDPSA-N. The full InChI is InChI=1S/C18H21N5O5/c1-8(2)27-14-4-9-11(3-10(14)16(19)25)20-7-21-17(9)23-5-12-15(13(23)6-24)28-18(26)22-12/h3-4,7-8,12-13,15,24H,5-6H2,1-2H3,(H2,19,25)(H,22,26)/t12-,13?,15-/m1/s1.
What are the key properties of 4-[(3aR,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide?
4-[(3aR,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide has a molecular weight of 387.40 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide is sourced from PubChem (CID 138679844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).