N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide

C18H29N5O2 — CID 71982722

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
SMILESCn1cc(CC2CCN(C(=O)NCC3CN4CCCC4CO3)C2)cn1
InChIInChI=1S/C18H29N5O2/c1-21-10-15(8-20-21)7-14-4-6-23(11-14)18(24)19-9-17-12-22-5-2-3-16(22)13-25-17/h8,10,14,16-17H,2-7,9,11-13H2,1H3,(H,19,24)
InChIKeyWJXKQMUZQWPTOO-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.86
Rot. Bonds4

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 71982722) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID71982722
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
SMILESCn1cc(CC2CCN(C(=O)NCC3CN4CCCC4CO3)C2)cn1
InChIInChI=1S/C18H29N5O2/c1-21-10-15(8-20-21)7-14-4-6-23(11-14)18(24)19-9-17-12-22-5-2-3-16(22)13-25-17/h8,10,14,16-17H,2-7,9,11-13H2,1H3,(H,19,24)
InChIKeyWJXKQMUZQWPTOO-UHFFFAOYSA-N
XLogP0.86
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide (CID 71982722) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide is Cn1cc(CC2CCN(C(=O)NCC3CN4CCCC4CO3)C2)cn1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is WJXKQMUZQWPTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-21-10-15(8-20-21)7-14-4-6-23(11-14)18(24)19-9-17-12-22-5-2-3-16(22)13-25-17/h8,10,14,16-17H,2-7,9,11-13H2,1H3,(H,19,24).
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 71982722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).