N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(naphthalen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide

C31H36N2O4 — CID 58622213

IUPACN-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(naphthalen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(C(=O)N(Cc2ccc3ccccc3c2)C[C@@H]2CCCN2C2CCC2)cc2c1OC(C)(C)O2
InChIInChI=1S/C31H36N2O4/c1-31(2)36-28-18-24(17-27(35-3)29(28)37-31)30(34)32(20-26-12-7-15-33(26)25-10-6-11-25)19-21-13-14-22-8-4-5-9-23(22)16-21/h4-5,8-9,13-14,16-18,25-26H,6-7,10-12,15,19-20H2,1-3H3/t26-/m0/s1
InChIKeyQHCICLFNDRPADL-SANMLTNESA-N
MW500.64 g/mol
LogP6.01
Rot. Bonds7

About N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(naphthalen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide

N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(naphthalen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 58622213) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(naphthalen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(naphthalen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID58622213
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC NameN-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(naphthalen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(C(=O)N(Cc2ccc3ccccc3c2)C[C@@H]2CCCN2C2CCC2)cc2c1OC(C)(C)O2
InChIInChI=1S/C31H36N2O4/c1-31(2)36-28-18-24(17-27(35-3)29(28)37-31)30(34)32(20-26-12-7-15-33(26)25-10-6-11-25)19-21-13-14-22-8-4-5-9-23(22)16-21/h4-5,8-9,13-14,16-18,25-26H,6-7,10-12,15,19-20H2,1-3H3/t26-/m0/s1
InChIKeyQHCICLFNDRPADL-SANMLTNESA-N
XLogP6.01
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(naphthalen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(naphthalen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide (CID 58622213) is N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(naphthalen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(naphthalen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(naphthalen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide is COc1cc(C(=O)N(Cc2ccc3ccccc3c2)C[C@@H]2CCCN2C2CCC2)cc2c1OC(C)(C)O2.
What is the InChIKey of N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(naphthalen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is QHCICLFNDRPADL-SANMLTNESA-N. The full InChI is InChI=1S/C31H36N2O4/c1-31(2)36-28-18-24(17-27(35-3)29(28)37-31)30(34)32(20-26-12-7-15-33(26)25-10-6-11-25)19-21-13-14-22-8-4-5-9-23(22)16-21/h4-5,8-9,13-14,16-18,25-26H,6-7,10-12,15,19-20H2,1-3H3/t26-/m0/s1.
What are the key properties of N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(naphthalen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(naphthalen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 500.64 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(naphthalen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 58622213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).