1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen

C29H30N2O5 — CID 162112411

About 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 162112411) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 162112411
• Molecular Formula: C29H30N2O5
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.22
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N2CC[C@H](O)C2)cc1.[H][H]
• InChI: InChI=1S/C29H28N2O5.H2/c1-18-2-8-22(30-28(34)29(11-12-29)21-7-9-25-26(14-21)36-17-35-25)15-24(18)19-3-5-20(6-4-19)27(33)31-13-10-23(32)16-31;/h2-9,14-15,23,32H,10-13,16-17H2,1H3,(H,30,34);1H/t23-;/m0./s1
• InChIKey: ZGIAKACNXIUPSK-BQAIUKQQSA-N
• XLogP: 4.51
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen (CID 162112411) is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N2CC[C@H](O)C2)cc1.[H][H].

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?

The InChIKey is ZGIAKACNXIUPSK-BQAIUKQQSA-N. The full InChI is InChI=1S/C29H28N2O5.H2/c1-18-2-8-22(30-28(34)29(11-12-29)21-7-9-25-26(14-21)36-17-35-25)15-24(18)19-3-5-20(6-4-19)27(33)31-13-10-23(32)16-31;/h2-9,14-15,23,32H,10-13,16-17H2,1H3,(H,30,34);1H/t23-;/m0./s1.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 486.57 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 162112411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).