(5R,7S)-N-[[1-(dimethylamino)cyclobutyl]methyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide

C17H28N4O2 — CID 146110823

IUPAC(5R,7S)-N-[[1-(dimethylamino)cyclobutyl]methyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)NCC3(N(C)C)CCC3)nn(C)c2[C@H](C)O1
InChIInChI=1S/C17H28N4O2/c1-11-9-13-14(19-21(5)15(13)12(2)23-11)16(22)18-10-17(20(3)4)7-6-8-17/h11-12H,6-10H2,1-5H3,(H,18,22)/t11-,12+/m1/s1
InChIKeyLFDVOTQALLCZRS-NEPJUHHUSA-N
MW320.44 g/mol
LogP1.66
Rot. Bonds4

About (5R,7S)-N-[[1-(dimethylamino)cyclobutyl]methyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide

(5R,7S)-N-[[1-(dimethylamino)cyclobutyl]methyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 146110823) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is (5R,7S)-N-[[1-(dimethylamino)cyclobutyl]methyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-N-[[1-(dimethylamino)cyclobutyl]methyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID146110823
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name(5R,7S)-N-[[1-(dimethylamino)cyclobutyl]methyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)NCC3(N(C)C)CCC3)nn(C)c2[C@H](C)O1
InChIInChI=1S/C17H28N4O2/c1-11-9-13-14(19-21(5)15(13)12(2)23-11)16(22)18-10-17(20(3)4)7-6-8-17/h11-12H,6-10H2,1-5H3,(H,18,22)/t11-,12+/m1/s1
InChIKeyLFDVOTQALLCZRS-NEPJUHHUSA-N
XLogP1.66
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-N-[[1-(dimethylamino)cyclobutyl]methyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of (5R,7S)-N-[[1-(dimethylamino)cyclobutyl]methyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide (CID 146110823) is (5R,7S)-N-[[1-(dimethylamino)cyclobutyl]methyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for (5R,7S)-N-[[1-(dimethylamino)cyclobutyl]methyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for (5R,7S)-N-[[1-(dimethylamino)cyclobutyl]methyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide is C[C@@H]1Cc2c(C(=O)NCC3(N(C)C)CCC3)nn(C)c2[C@H](C)O1.
What is the InChIKey of (5R,7S)-N-[[1-(dimethylamino)cyclobutyl]methyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is LFDVOTQALLCZRS-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-11-9-13-14(19-21(5)15(13)12(2)23-11)16(22)18-10-17(20(3)4)7-6-8-17/h11-12H,6-10H2,1-5H3,(H,18,22)/t11-,12+/m1/s1.
What are the key properties of (5R,7S)-N-[[1-(dimethylamino)cyclobutyl]methyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
(5R,7S)-N-[[1-(dimethylamino)cyclobutyl]methyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 320.44 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-N-[[1-(dimethylamino)cyclobutyl]methyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 146110823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).