(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

C29H34N2O7 — CID 6671422

About (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671422) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6671422
• Molecular Formula: C29H34N2O7
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.24
• IUPAC Name: (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CCO[C@H]1OC(C(=O)NCCc2c[nH]c3ccc(OC)cc23)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO
• InChI: InChI=1S/C29H34N2O7/c1-3-35-29-21(5-4-12-32)22(18-6-9-25-26(13-18)37-17-36-25)15-27(38-29)28(33)30-11-10-19-16-31-24-8-7-20(34-2)14-23(19)24/h6-9,13-16,21-22,29,31-32H,3-5,10-12,17H2,1-2H3,(H,30,33)/t21-,22-,29-/m0/s1
• InChIKey: FCFNBHLHJPCNOM-SYZUXVNWSA-N
• XLogP: 4.01
• TPSA: 111.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671422) is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCCc2c[nH]c3ccc(OC)cc23)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO.

What is the InChIKey of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is FCFNBHLHJPCNOM-SYZUXVNWSA-N. The full InChI is InChI=1S/C29H34N2O7/c1-3-35-29-21(5-4-12-32)22(18-6-9-25-26(13-18)37-17-36-25)15-27(38-29)28(33)30-11-10-19-16-31-24-8-7-20(34-2)14-23(19)24/h6-9,13-16,21-22,29,31-32H,3-5,10-12,17H2,1-2H3,(H,30,33)/t21-,22-,29-/m0/s1.

What are the key properties of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).