N-[[(2S)-1-[[(1S,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidin-2-yl]methyl]-N-(isoquinolin-3-ylmethyl)-7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carboxamide

C34H42N4O4 — CID 140502006

IUPACN-[[(2S)-1-[[(1S,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidin-2-yl]methyl]-N-(isoquinolin-3-ylmethyl)-7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(C(=O)N(Cc2cc3ccccc3cn2)C[C@@H]2CCCN2CC2C[C@@H]3CC[C@@H](C2)N3)cc2c1OC(C)(C)O2
InChIInChI=1S/C34H42N4O4/c1-34(2)41-31-17-25(16-30(40-3)32(31)42-34)33(39)38(20-28-15-23-7-4-5-8-24(23)18-35-28)21-29-9-6-12-37(29)19-22-13-26-10-11-27(14-22)36-26/h4-5,7-8,15-18,22,26-27,29,36H,6,9-14,19-21H2,1-3H3/t26-,27-,29-/m0/s1
InChIKeyZPWPTLSGTQXMSH-YCVJPRETSA-N
MW570.73 g/mol
LogP5.39
Rot. Bonds8

About N-[[(2S)-1-[[(1S,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidin-2-yl]methyl]-N-(isoquinolin-3-ylmethyl)-7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carboxamide

N-[[(2S)-1-[[(1S,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidin-2-yl]methyl]-N-(isoquinolin-3-ylmethyl)-7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carboxamide (PubChem CID 140502006) has the molecular formula C34H42N4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is N-[[(2S)-1-[[(1S,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidin-2-yl]methyl]-N-(isoquinolin-3-ylmethyl)-7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-[[(1S,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidin-2-yl]methyl]-N-(isoquinolin-3-ylmethyl)-7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carboxamide
PubChem CID140502006
Molecular FormulaC34H42N4O4
Molecular Weight570.73 g/mol
Exact Mass570.32
IUPAC NameN-[[(2S)-1-[[(1S,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidin-2-yl]methyl]-N-(isoquinolin-3-ylmethyl)-7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(C(=O)N(Cc2cc3ccccc3cn2)C[C@@H]2CCCN2CC2C[C@@H]3CC[C@@H](C2)N3)cc2c1OC(C)(C)O2
InChIInChI=1S/C34H42N4O4/c1-34(2)41-31-17-25(16-30(40-3)32(31)42-34)33(39)38(20-28-15-23-7-4-5-8-24(23)18-35-28)21-29-9-6-12-37(29)19-22-13-26-10-11-27(14-22)36-26/h4-5,7-8,15-18,22,26-27,29,36H,6,9-14,19-21H2,1-3H3/t26-,27-,29-/m0/s1
InChIKeyZPWPTLSGTQXMSH-YCVJPRETSA-N
XLogP5.39
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(2S)-1-[[(1S,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidin-2-yl]methyl]-N-(isoquinolin-3-ylmethyl)-7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[[(1S,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidin-2-yl]methyl]-N-(isoquinolin-3-ylmethyl)-7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[(2S)-1-[[(1S,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidin-2-yl]methyl]-N-(isoquinolin-3-ylmethyl)-7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carboxamide (CID 140502006) is N-[[(2S)-1-[[(1S,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidin-2-yl]methyl]-N-(isoquinolin-3-ylmethyl)-7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[(2S)-1-[[(1S,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidin-2-yl]methyl]-N-(isoquinolin-3-ylmethyl)-7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[(2S)-1-[[(1S,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidin-2-yl]methyl]-N-(isoquinolin-3-ylmethyl)-7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carboxamide is COc1cc(C(=O)N(Cc2cc3ccccc3cn2)C[C@@H]2CCCN2CC2C[C@@H]3CC[C@@H](C2)N3)cc2c1OC(C)(C)O2.
What is the InChIKey of N-[[(2S)-1-[[(1S,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidin-2-yl]methyl]-N-(isoquinolin-3-ylmethyl)-7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZPWPTLSGTQXMSH-YCVJPRETSA-N. The full InChI is InChI=1S/C34H42N4O4/c1-34(2)41-31-17-25(16-30(40-3)32(31)42-34)33(39)38(20-28-15-23-7-4-5-8-24(23)18-35-28)21-29-9-6-12-37(29)19-22-13-26-10-11-27(14-22)36-26/h4-5,7-8,15-18,22,26-27,29,36H,6,9-14,19-21H2,1-3H3/t26-,27-,29-/m0/s1.
What are the key properties of N-[[(2S)-1-[[(1S,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidin-2-yl]methyl]-N-(isoquinolin-3-ylmethyl)-7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carboxamide?
N-[[(2S)-1-[[(1S,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidin-2-yl]methyl]-N-(isoquinolin-3-ylmethyl)-7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 570.73 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[[(1S,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidin-2-yl]methyl]-N-(isoquinolin-3-ylmethyl)-7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 140502006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).