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

C29H34N4O4 — CID 118058480

IUPAC(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@H]1CCN(c2ccc3ccccc3n2)C1
InChIInChI=1S/C29H34N4O4/c34-28(21-7-9-25-26(17-21)37-16-15-36-25)24(19-32-12-3-4-13-32)31-29(35)22-11-14-33(18-22)27-10-8-20-5-1-2-6-23(20)30-27/h1-2,5-10,17,22,24,28,34H,3-4,11-16,18-19H2,(H,31,35)/t22-,24+,28+/m0/s1
InChIKeyBACMGLKVLYTALX-ZQIDGUAPSA-N
MW502.62 g/mol
LogP3.15
Rot. Bonds7

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

(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide (PubChem CID 118058480) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is (3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide
PubChem CID118058480
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Name(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@H]1CCN(c2ccc3ccccc3n2)C1
InChIInChI=1S/C29H34N4O4/c34-28(21-7-9-25-26(17-21)37-16-15-36-25)24(19-32-12-3-4-13-32)31-29(35)22-11-14-33(18-22)27-10-8-20-5-1-2-6-23(20)30-27/h1-2,5-10,17,22,24,28,34H,3-4,11-16,18-19H2,(H,31,35)/t22-,24+,28+/m0/s1
InChIKeyBACMGLKVLYTALX-ZQIDGUAPSA-N
XLogP3.15
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide (CID 118058480) is (3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@H]1CCN(c2ccc3ccccc3n2)C1.
What is the InChIKey of (3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide?
The InChIKey is BACMGLKVLYTALX-ZQIDGUAPSA-N. The full InChI is InChI=1S/C29H34N4O4/c34-28(21-7-9-25-26(17-21)37-16-15-36-25)24(19-32-12-3-4-13-32)31-29(35)22-11-14-33(18-22)27-10-8-20-5-1-2-6-23(20)30-27/h1-2,5-10,17,22,24,28,34H,3-4,11-16,18-19H2,(H,31,35)/t22-,24+,28+/m0/s1.
What are the key properties of (3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide?
(3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-quinolin-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 118058480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).