1-[3-[[1-[(2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl)methyl]-4-methylpiperidin-4-yl]amino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile;N,N-dimethylpropanamide

C28H49N5O4 — CID 143865043

IUPAC1-[3-[[1-[(2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl)methyl]-4-methylpiperidin-4-yl]amino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile;N,N-dimethylpropanamide
SMILESC=C(CNC1(C)CCN(CC23OCCCC2OC(C)(C)O3)CC1)N1CCCC1C#N.CCC(=O)N(C)C
InChIInChI=1S/C23H38N4O3.C5H11NO/c1-18(27-11-5-7-19(27)15-24)16-25-22(4)9-12-26(13-10-22)17-23-20(8-6-14-28-23)29-21(2,3)30-23;1-4-5(7)6(2)3/h19-20,25H,1,5-14,16-17H2,2-4H3;4H2,1-3H3
InChIKeyOXJRAGHJVNZPON-UHFFFAOYSA-N
MW519.73 g/mol
LogP3.07
Rot. Bonds7

About 1-[3-[[1-[(2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl)methyl]-4-methylpiperidin-4-yl]amino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile;N,N-dimethylpropanamide

1-[3-[[1-[(2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl)methyl]-4-methylpiperidin-4-yl]amino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile;N,N-dimethylpropanamide (PubChem CID 143865043) has the molecular formula C28H49N5O4 and a molecular weight of 519.73 g/mol. Its IUPAC name is 1-[3-[[1-[(2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl)methyl]-4-methylpiperidin-4-yl]amino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile;N,N-dimethylpropanamide.

Molecular Properties

Compound Name1-[3-[[1-[(2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl)methyl]-4-methylpiperidin-4-yl]amino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile;N,N-dimethylpropanamide
PubChem CID143865043
Molecular FormulaC28H49N5O4
Molecular Weight519.73 g/mol
Exact Mass519.38
IUPAC Name1-[3-[[1-[(2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl)methyl]-4-methylpiperidin-4-yl]amino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile;N,N-dimethylpropanamide
SMILESC=C(CNC1(C)CCN(CC23OCCCC2OC(C)(C)O3)CC1)N1CCCC1C#N.CCC(=O)N(C)C
InChIInChI=1S/C23H38N4O3.C5H11NO/c1-18(27-11-5-7-19(27)15-24)16-25-22(4)9-12-26(13-10-22)17-23-20(8-6-14-28-23)29-21(2,3)30-23;1-4-5(7)6(2)3/h19-20,25H,1,5-14,16-17H2,2-4H3;4H2,1-3H3
InChIKeyOXJRAGHJVNZPON-UHFFFAOYSA-N
XLogP3.07
TPSA90.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.73
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-[[1-[(2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl)methyl]-4-methylpiperidin-4-yl]amino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile;N,N-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-[(2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl)methyl]-4-methylpiperidin-4-yl]amino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile;N,N-dimethylpropanamide?
The IUPAC name of 1-[3-[[1-[(2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl)methyl]-4-methylpiperidin-4-yl]amino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile;N,N-dimethylpropanamide (CID 143865043) is 1-[3-[[1-[(2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl)methyl]-4-methylpiperidin-4-yl]amino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile;N,N-dimethylpropanamide.
What is the SMILES notation for 1-[3-[[1-[(2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl)methyl]-4-methylpiperidin-4-yl]amino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile;N,N-dimethylpropanamide?
The canonical SMILES for 1-[3-[[1-[(2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl)methyl]-4-methylpiperidin-4-yl]amino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile;N,N-dimethylpropanamide is C=C(CNC1(C)CCN(CC23OCCCC2OC(C)(C)O3)CC1)N1CCCC1C#N.CCC(=O)N(C)C.
What is the InChIKey of 1-[3-[[1-[(2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl)methyl]-4-methylpiperidin-4-yl]amino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile;N,N-dimethylpropanamide?
The InChIKey is OXJRAGHJVNZPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3.C5H11NO/c1-18(27-11-5-7-19(27)15-24)16-25-22(4)9-12-26(13-10-22)17-23-20(8-6-14-28-23)29-21(2,3)30-23;1-4-5(7)6(2)3/h19-20,25H,1,5-14,16-17H2,2-4H3;4H2,1-3H3.
What are the key properties of 1-[3-[[1-[(2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl)methyl]-4-methylpiperidin-4-yl]amino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile;N,N-dimethylpropanamide?
1-[3-[[1-[(2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl)methyl]-4-methylpiperidin-4-yl]amino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile;N,N-dimethylpropanamide has a molecular weight of 519.73 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-[(2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl)methyl]-4-methylpiperidin-4-yl]amino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile;N,N-dimethylpropanamide is sourced from PubChem (CID 143865043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).