N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide

C20H26N4O4 — CID 155494407

IUPACN-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide
SMILESO=C(CCn1cnc2ccccc2c1=O)N[C@@H]1C[C@H]2CO[C@@H](CCO)CN2C1
InChIInChI=1S/C20H26N4O4/c25-8-6-16-11-24-10-14(9-15(24)12-28-16)22-19(26)5-7-23-13-21-18-4-2-1-3-17(18)20(23)27/h1-4,13-16,25H,5-12H2,(H,22,26)/t14-,15+,16+/m1/s1
InChIKeyIIQVSSPTOMNDRB-PMPSAXMXSA-N
MW386.45 g/mol
LogP0.13
Rot. Bonds6

About N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide

N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide (PubChem CID 155494407) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide
PubChem CID155494407
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC NameN-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide
SMILESO=C(CCn1cnc2ccccc2c1=O)N[C@@H]1C[C@H]2CO[C@@H](CCO)CN2C1
InChIInChI=1S/C20H26N4O4/c25-8-6-16-11-24-10-14(9-15(24)12-28-16)22-19(26)5-7-23-13-21-18-4-2-1-3-17(18)20(23)27/h1-4,13-16,25H,5-12H2,(H,22,26)/t14-,15+,16+/m1/s1
InChIKeyIIQVSSPTOMNDRB-PMPSAXMXSA-N
XLogP0.13
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide with MolForge

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Related Compounds

N-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 155497065
N-[(4aR,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 124877599
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methyltetrazol-1-yl)propanamide
CID 155496961
N-(1-benzylpiperidin-4-yl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 25392161
N-(2,3-dimethylcyclohexyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 51280662
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-4-carboxamide
CID 155495843
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-ethylbenzamide
CID 155509981
3-(4-oxoquinazolin-3-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
CID 45184954
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzamide
CID 154819353
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 39724116
N-[4-[3-(4-oxoquinazolin-3-yl)propanoylamino]phenyl]cyclopropanecarboxamide
CID 26059200
2-[4-[3-(4-oxoquinazolin-3-yl)propanoyl]morpholin-2-yl]acetic acid
CID 119248183

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide?
The IUPAC name of N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide (CID 155494407) is N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide.
What is the SMILES notation for N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide?
The canonical SMILES for N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide is O=C(CCn1cnc2ccccc2c1=O)N[C@@H]1C[C@H]2CO[C@@H](CCO)CN2C1.
What is the InChIKey of N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide?
The InChIKey is IIQVSSPTOMNDRB-PMPSAXMXSA-N. The full InChI is InChI=1S/C20H26N4O4/c25-8-6-16-11-24-10-14(9-15(24)12-28-16)22-19(26)5-7-23-13-21-18-4-2-1-3-17(18)20(23)27/h1-4,13-16,25H,5-12H2,(H,22,26)/t14-,15+,16+/m1/s1.
What are the key properties of N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide?
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide has a molecular weight of 386.45 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide is sourced from PubChem (CID 155494407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).