6-(1,3-benzodioxol-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline-2-carboxamide

C27H28N4O4 — CID 59727343

IUPAC6-(1,3-benzodioxol-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline-2-carboxamide
SMILESNC(=O)c1cc(C(=O)N2CCC[C@H]2CN2CCCC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIInChI=1S/C27H28N4O4/c28-26(32)23-14-21(27(33)31-11-3-4-19(31)15-30-9-1-2-10-30)20-12-17(5-7-22(20)29-23)18-6-8-24-25(13-18)35-16-34-24/h5-8,12-14,19H,1-4,9-11,15-16H2,(H2,28,32)/t19-/m0/s1
InChIKeyHWONORWBNMRZBX-IBGZPJMESA-N
MW472.55 g/mol
LogP3.43
Rot. Bonds5

About 6-(1,3-benzodioxol-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline-2-carboxamide

6-(1,3-benzodioxol-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline-2-carboxamide (PubChem CID 59727343) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline-2-carboxamide
PubChem CID59727343
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name6-(1,3-benzodioxol-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline-2-carboxamide
SMILESNC(=O)c1cc(C(=O)N2CCC[C@H]2CN2CCCC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIInChI=1S/C27H28N4O4/c28-26(32)23-14-21(27(33)31-11-3-4-19(31)15-30-9-1-2-10-30)20-12-17(5-7-22(20)29-23)18-6-8-24-25(13-18)35-16-34-24/h5-8,12-14,19H,1-4,9-11,15-16H2,(H2,28,32)/t19-/m0/s1
InChIKeyHWONORWBNMRZBX-IBGZPJMESA-N
XLogP3.43
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline-2-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline-2-carboxamide (CID 59727343) is 6-(1,3-benzodioxol-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline-2-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline-2-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline-2-carboxamide is NC(=O)c1cc(C(=O)N2CCC[C@H]2CN2CCCC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline-2-carboxamide?
The InChIKey is HWONORWBNMRZBX-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28N4O4/c28-26(32)23-14-21(27(33)31-11-3-4-19(31)15-30-9-1-2-10-30)20-12-17(5-7-22(20)29-23)18-6-8-24-25(13-18)35-16-34-24/h5-8,12-14,19H,1-4,9-11,15-16H2,(H2,28,32)/t19-/m0/s1.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline-2-carboxamide?
6-(1,3-benzodioxol-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline-2-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline-2-carboxamide is sourced from PubChem (CID 59727343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).