(3R)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide

C28H35N5O4 — CID 134279752

About (3R)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide

(3R)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide (PubChem CID 134279752) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is (3R)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide
• PubChem CID: 134279752
• Molecular Formula: C28H35N5O4
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.27
• IUPAC Name: (3R)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide
• SMILES: Cn1ncc2ccc(N3CC[C@@H](C(=O)NC(CN4CCCC4)C(O)c4ccc5c(c4)OCCO5)C3)cc21
• InChI: InChI=1S/C28H35N5O4/c1-31-24-15-22(6-4-20(24)16-29-31)33-11-8-21(17-33)28(35)30-23(18-32-9-2-3-10-32)27(34)19-5-7-25-26(14-19)37-13-12-36-25/h4-7,14-16,21,23,27,34H,2-3,8-13,17-18H2,1H3,(H,30,35)/t21-,23?,27?/m1/s1
• InChIKey: JLOAVINMAFZIHB-ACRQWNCLSA-N
• XLogP: 2.48
• TPSA: 92.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide (CID 134279752) is (3R)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide is Cn1ncc2ccc(N3CC[C@@H](C(=O)NC(CN4CCCC4)C(O)c4ccc5c(c4)OCCO5)C3)cc21.

What is the InChIKey of (3R)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide?

The InChIKey is JLOAVINMAFZIHB-ACRQWNCLSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-31-24-15-22(6-4-20(24)16-29-31)33-11-8-21(17-33)28(35)30-23(18-32-9-2-3-10-32)27(34)19-5-7-25-26(14-19)37-13-12-36-25/h4-7,14-16,21,23,27,34H,2-3,8-13,17-18H2,1H3,(H,30,35)/t21-,23?,27?/m1/s1.

What are the key properties of (3R)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide?

(3R)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 134279752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).