N-[[(2S)-4-hydroxy-1-(oxan-4-yl)pyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide

C31H40N2O6 — CID 10347109

IUPACN-[[(2S)-4-hydroxy-1-(oxan-4-yl)pyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(C(=O)N(C/C(C)=C/c2ccccc2)C[C@@H]2CC(O)CN2C2CCOCC2)cc2c1OC(C)(C)O2
InChIInChI=1S/C31H40N2O6/c1-21(14-22-8-6-5-7-9-22)18-32(19-25-17-26(34)20-33(25)24-10-12-37-13-11-24)30(35)23-15-27(36-4)29-28(16-23)38-31(2,3)39-29/h5-9,14-16,24-26,34H,10-13,17-20H2,1-4H3/b21-14+/t25-,26?/m0/s1
InChIKeyJQSUOMXRIAGUFZ-PNCJHBCDSA-N
MW536.67 g/mol
LogP4.36
Rot. Bonds8

About N-[[(2S)-4-hydroxy-1-(oxan-4-yl)pyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide

N-[[(2S)-4-hydroxy-1-(oxan-4-yl)pyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 10347109) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is N-[[(2S)-4-hydroxy-1-(oxan-4-yl)pyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-4-hydroxy-1-(oxan-4-yl)pyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide
PubChem CID10347109
Molecular FormulaC31H40N2O6
Molecular Weight536.67 g/mol
Exact Mass536.29
IUPAC NameN-[[(2S)-4-hydroxy-1-(oxan-4-yl)pyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(C(=O)N(C/C(C)=C/c2ccccc2)C[C@@H]2CC(O)CN2C2CCOCC2)cc2c1OC(C)(C)O2
InChIInChI=1S/C31H40N2O6/c1-21(14-22-8-6-5-7-9-22)18-32(19-25-17-26(34)20-33(25)24-10-12-37-13-11-24)30(35)23-15-27(36-4)29-28(16-23)38-31(2,3)39-29/h5-9,14-16,24-26,34H,10-13,17-20H2,1-4H3/b21-14+/t25-,26?/m0/s1
InChIKeyJQSUOMXRIAGUFZ-PNCJHBCDSA-N
XLogP4.36
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(2S)-4-hydroxy-1-(oxan-4-yl)pyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

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Hexanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075902
2-Piperazinemethanol, 1,4-bis(3,4,5-trimethoxybenzoyl)-, acetate (ester)
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CID 3075904
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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-hydroxy-1-(oxan-4-yl)pyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[(2S)-4-hydroxy-1-(oxan-4-yl)pyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide (CID 10347109) is N-[[(2S)-4-hydroxy-1-(oxan-4-yl)pyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[(2S)-4-hydroxy-1-(oxan-4-yl)pyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[(2S)-4-hydroxy-1-(oxan-4-yl)pyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide is COc1cc(C(=O)N(C/C(C)=C/c2ccccc2)C[C@@H]2CC(O)CN2C2CCOCC2)cc2c1OC(C)(C)O2.
What is the InChIKey of N-[[(2S)-4-hydroxy-1-(oxan-4-yl)pyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JQSUOMXRIAGUFZ-PNCJHBCDSA-N. The full InChI is InChI=1S/C31H40N2O6/c1-21(14-22-8-6-5-7-9-22)18-32(19-25-17-26(34)20-33(25)24-10-12-37-13-11-24)30(35)23-15-27(36-4)29-28(16-23)38-31(2,3)39-29/h5-9,14-16,24-26,34H,10-13,17-20H2,1-4H3/b21-14+/t25-,26?/m0/s1.
What are the key properties of N-[[(2S)-4-hydroxy-1-(oxan-4-yl)pyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide?
N-[[(2S)-4-hydroxy-1-(oxan-4-yl)pyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 536.67 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-hydroxy-1-(oxan-4-yl)pyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 10347109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).