(3aS,7R,7aR)-N,N-diethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine

C16H28N4O — CID 97461293

IUPAC(3aS,7R,7aR)-N,N-diethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine
SMILESCCN(CC)[C@H]1COC[C@@H]2CN(Cc3cnn(C)c3)C[C@@H]21
InChIInChI=1S/C16H28N4O/c1-4-20(5-2)16-12-21-11-14-9-19(10-15(14)16)8-13-6-17-18(3)7-13/h6-7,14-16H,4-5,8-12H2,1-3H3/t14-,15-,16-/m0/s1
InChIKeyUSNLQJNMCUPXHZ-JYJNAYRXSA-N
MW292.43 g/mol
LogP1.21
Rot. Bonds5

About (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine

(3aS,7R,7aR)-N,N-diethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine (PubChem CID 97461293) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine.

Molecular Properties

Compound Name(3aS,7R,7aR)-N,N-diethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine
PubChem CID97461293
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name(3aS,7R,7aR)-N,N-diethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine
SMILESCCN(CC)[C@H]1COC[C@@H]2CN(Cc3cnn(C)c3)C[C@@H]21
InChIInChI=1S/C16H28N4O/c1-4-20(5-2)16-12-21-11-14-9-19(10-15(14)16)8-13-6-17-18(3)7-13/h6-7,14-16H,4-5,8-12H2,1-3H3/t14-,15-,16-/m0/s1
InChIKeyUSNLQJNMCUPXHZ-JYJNAYRXSA-N
XLogP1.21
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine?
The IUPAC name of (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine (CID 97461293) is (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine.
What is the SMILES notation for (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine?
The canonical SMILES for (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine is CCN(CC)[C@H]1COC[C@@H]2CN(Cc3cnn(C)c3)C[C@@H]21.
What is the InChIKey of (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine?
The InChIKey is USNLQJNMCUPXHZ-JYJNAYRXSA-N. The full InChI is InChI=1S/C16H28N4O/c1-4-20(5-2)16-12-21-11-14-9-19(10-15(14)16)8-13-6-17-18(3)7-13/h6-7,14-16H,4-5,8-12H2,1-3H3/t14-,15-,16-/m0/s1.
What are the key properties of (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine?
(3aS,7R,7aR)-N,N-diethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine has a molecular weight of 292.43 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine is sourced from PubChem (CID 97461293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).