N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide

C18H28N4O3 — CID 97379086

IUPACN-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@@H]2CN(CC3CCOCC3)[C@@H]3CCCO[C@@H]32)cn1
InChIInChI=1S/C18H28N4O3/c1-21-11-14(9-19-21)18(23)20-15-12-22(10-13-4-7-24-8-5-13)16-3-2-6-25-17(15)16/h9,11,13,15-17H,2-8,10,12H2,1H3,(H,20,23)/t15-,16-,17-/m1/s1
InChIKeyJLLYPZIJNNHDNW-BRWVUGGUSA-N
MW348.45 g/mol
LogP0.81
Rot. Bonds4

About N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide

N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 97379086) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide
PubChem CID97379086
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC NameN-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@@H]2CN(CC3CCOCC3)[C@@H]3CCCO[C@@H]32)cn1
InChIInChI=1S/C18H28N4O3/c1-21-11-14(9-19-21)18(23)20-15-12-22(10-13-4-7-24-8-5-13)16-3-2-6-25-17(15)16/h9,11,13,15-17H,2-8,10,12H2,1H3,(H,20,23)/t15-,16-,17-/m1/s1
InChIKeyJLLYPZIJNNHDNW-BRWVUGGUSA-N
XLogP0.81
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide (CID 97379086) is N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)N[C@@H]2CN(CC3CCOCC3)[C@@H]3CCCO[C@@H]32)cn1.
What is the InChIKey of N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is JLLYPZIJNNHDNW-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-21-11-14(9-19-21)18(23)20-15-12-22(10-13-4-7-24-8-5-13)16-3-2-6-25-17(15)16/h9,11,13,15-17H,2-8,10,12H2,1H3,(H,20,23)/t15-,16-,17-/m1/s1.
What are the key properties of N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide?
N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 97379086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).