2-[(7S)-7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide

C19H26N4O3 — CID 97382384

IUPAC2-[(7S)-7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(CNC[C@@H]2OCCc3cn(CC(=O)N(C)C)nc32)cc1
InChIInChI=1S/C19H26N4O3/c1-22(2)18(24)13-23-12-15-8-9-26-17(19(15)21-23)11-20-10-14-4-6-16(25-3)7-5-14/h4-7,12,17,20H,8-11,13H2,1-3H3/t17-/m0/s1
InChIKeyPPBXQCQLHFWOHU-KRWDZBQOSA-N
MW358.44 g/mol
LogP1.38
Rot. Bonds7

About 2-[(7S)-7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide

2-[(7S)-7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide (PubChem CID 97382384) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[(7S)-7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(7S)-7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide
PubChem CID97382384
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name2-[(7S)-7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(CNC[C@@H]2OCCc3cn(CC(=O)N(C)C)nc32)cc1
InChIInChI=1S/C19H26N4O3/c1-22(2)18(24)13-23-12-15-8-9-26-17(19(15)21-23)11-20-10-14-4-6-16(25-3)7-5-14/h4-7,12,17,20H,8-11,13H2,1-3H3/t17-/m0/s1
InChIKeyPPBXQCQLHFWOHU-KRWDZBQOSA-N
XLogP1.38
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(7S)-7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide (CID 97382384) is 2-[(7S)-7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(7S)-7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(7S)-7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide is COc1ccc(CNC[C@@H]2OCCc3cn(CC(=O)N(C)C)nc32)cc1.
What is the InChIKey of 2-[(7S)-7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide?
The InChIKey is PPBXQCQLHFWOHU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-22(2)18(24)13-23-12-15-8-9-26-17(19(15)21-23)11-20-10-14-4-6-16(25-3)7-5-14/h4-7,12,17,20H,8-11,13H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[(7S)-7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide?
2-[(7S)-7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide has a molecular weight of 358.44 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 97382384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).