[(4R,8aS)-4-[(5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-4-yl]methanol

C17H26N4O2 — CID 146142776

IUPAC[(4R,8aS)-4-[(5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-4-yl]methanol
SMILESOC[C@]1(CNc2ncnc3c2CCCC3)COC[C@@H]2CCCN21
InChIInChI=1S/C17H26N4O2/c22-10-17(11-23-8-13-4-3-7-21(13)17)9-18-16-14-5-1-2-6-15(14)19-12-20-16/h12-13,22H,1-11H2,(H,18,19,20)/t13-,17+/m0/s1
InChIKeyCWFHZRMPBBIHCS-SUMWQHHRSA-N
MW318.42 g/mol
LogP0.99
Rot. Bonds4

About [(4R,8aS)-4-[(5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-4-yl]methanol

[(4R,8aS)-4-[(5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-4-yl]methanol (PubChem CID 146142776) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is [(4R,8aS)-4-[(5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-4-yl]methanol.

Molecular Properties

Compound Name[(4R,8aS)-4-[(5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-4-yl]methanol
PubChem CID146142776
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name[(4R,8aS)-4-[(5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-4-yl]methanol
SMILESOC[C@]1(CNc2ncnc3c2CCCC3)COC[C@@H]2CCCN21
InChIInChI=1S/C17H26N4O2/c22-10-17(11-23-8-13-4-3-7-21(13)17)9-18-16-14-5-1-2-6-15(14)19-12-20-16/h12-13,22H,1-11H2,(H,18,19,20)/t13-,17+/m0/s1
InChIKeyCWFHZRMPBBIHCS-SUMWQHHRSA-N
XLogP0.99
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(4R,8aS)-4-[(5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,8aS)-4-[(5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-4-yl]methanol?
The IUPAC name of [(4R,8aS)-4-[(5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-4-yl]methanol (CID 146142776) is [(4R,8aS)-4-[(5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-4-yl]methanol.
What is the SMILES notation for [(4R,8aS)-4-[(5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-4-yl]methanol?
The canonical SMILES for [(4R,8aS)-4-[(5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-4-yl]methanol is OC[C@]1(CNc2ncnc3c2CCCC3)COC[C@@H]2CCCN21.
What is the InChIKey of [(4R,8aS)-4-[(5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-4-yl]methanol?
The InChIKey is CWFHZRMPBBIHCS-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H26N4O2/c22-10-17(11-23-8-13-4-3-7-21(13)17)9-18-16-14-5-1-2-6-15(14)19-12-20-16/h12-13,22H,1-11H2,(H,18,19,20)/t13-,17+/m0/s1.
What are the key properties of [(4R,8aS)-4-[(5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-4-yl]methanol?
[(4R,8aS)-4-[(5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-4-yl]methanol has a molecular weight of 318.42 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,8aS)-4-[(5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-4-yl]methanol is sourced from PubChem (CID 146142776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).