N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide

C18H28N4O3 — CID 97460005

IUPACN-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC[C@H]2OC[C@@H]3CCN(C4CCOCC4)C[C@@H]32)cn1
InChIInChI=1S/C18H28N4O3/c1-21-10-14(8-20-21)18(23)19-9-17-16-11-22(5-2-13(16)12-25-17)15-3-6-24-7-4-15/h8,10,13,15-17H,2-7,9,11-12H2,1H3,(H,19,23)/t13-,16-,17+/m0/s1
InChIKeyLNPPBAJHGWLFBI-RRQGHBQHSA-N
MW348.45 g/mol
LogP0.67
Rot. Bonds4

About N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide

N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 97460005) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide
PubChem CID97460005
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC NameN-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC[C@H]2OC[C@@H]3CCN(C4CCOCC4)C[C@@H]32)cn1
InChIInChI=1S/C18H28N4O3/c1-21-10-14(8-20-21)18(23)19-9-17-16-11-22(5-2-13(16)12-25-17)15-3-6-24-7-4-15/h8,10,13,15-17H,2-7,9,11-12H2,1H3,(H,19,23)/t13-,16-,17+/m0/s1
InChIKeyLNPPBAJHGWLFBI-RRQGHBQHSA-N
XLogP0.67
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 ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide (CID 97460005) is N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC[C@H]2OC[C@@H]3CCN(C4CCOCC4)C[C@@H]32)cn1.
What is the InChIKey of N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is LNPPBAJHGWLFBI-RRQGHBQHSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-21-10-14(8-20-21)18(23)19-9-17-16-11-22(5-2-13(16)12-25-17)15-3-6-24-7-4-15/h8,10,13,15-17H,2-7,9,11-12H2,1H3,(H,19,23)/t13-,16-,17+/m0/s1.
What are the key properties of N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide?
N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 97460005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).