1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea

C19H30N4O2 — CID 129432132

IUPAC1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea
SMILESCc1cccnc1[C@H](NC(=O)NC[C@H]1CN2CCC[C@H]2CO1)C(C)C
InChIInChI=1S/C19H30N4O2/c1-13(2)17(18-14(3)6-4-8-20-18)22-19(24)21-10-16-11-23-9-5-7-15(23)12-25-16/h4,6,8,13,15-17H,5,7,9-12H2,1-3H3,(H2,21,22,24)/t15-,16-,17+/m0/s1
InChIKeyCMHAJPQCARIRKD-YESZJQIVSA-N
MW346.48 g/mol
LogP2.25
Rot. Bonds5

About 1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea

1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea (PubChem CID 129432132) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea.

Molecular Properties

Compound Name1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea
PubChem CID129432132
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea
SMILESCc1cccnc1[C@H](NC(=O)NC[C@H]1CN2CCC[C@H]2CO1)C(C)C
InChIInChI=1S/C19H30N4O2/c1-13(2)17(18-14(3)6-4-8-20-18)22-19(24)21-10-16-11-23-9-5-7-15(23)12-25-16/h4,6,8,13,15-17H,5,7,9-12H2,1-3H3,(H2,21,22,24)/t15-,16-,17+/m0/s1
InChIKeyCMHAJPQCARIRKD-YESZJQIVSA-N
XLogP2.25
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea?
The IUPAC name of 1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea (CID 129432132) is 1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea.
What is the SMILES notation for 1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea?
The canonical SMILES for 1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea is Cc1cccnc1[C@H](NC(=O)NC[C@H]1CN2CCC[C@H]2CO1)C(C)C.
What is the InChIKey of 1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea?
The InChIKey is CMHAJPQCARIRKD-YESZJQIVSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-13(2)17(18-14(3)6-4-8-20-18)22-19(24)21-10-16-11-23-9-5-7-15(23)12-25-16/h4,6,8,13,15-17H,5,7,9-12H2,1-3H3,(H2,21,22,24)/t15-,16-,17+/m0/s1.
What are the key properties of 1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea?
1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea has a molecular weight of 346.48 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea is sourced from PubChem (CID 129432132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).