[6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-6-ylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C33H32N6O3 — CID 59727578

IUPAC[6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-6-ylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Nc2ccc3cn[nH]c3c2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C33H32N6O3/c40-33(39-13-3-4-25(39)19-38-11-1-2-12-38)27-17-32(35-24-8-5-23-18-34-37-29(23)16-24)36-28-9-6-21(14-26(27)28)22-7-10-30-31(15-22)42-20-41-30/h5-10,14-18,25H,1-4,11-13,19-20H2,(H,34,37)(H,35,36)/t25-/m0/s1
InChIKeyXVDOLWWGMNWVBZ-VWLOTQADSA-N
MW560.66 g/mol
LogP5.95
Rot. Bonds6

About [6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-6-ylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-6-ylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727578) has the molecular formula C33H32N6O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-6-ylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-6-ylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID59727578
Molecular FormulaC33H32N6O3
Molecular Weight560.66 g/mol
Exact Mass560.25
IUPAC Name[6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-6-ylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Nc2ccc3cn[nH]c3c2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C33H32N6O3/c40-33(39-13-3-4-25(39)19-38-11-1-2-12-38)27-17-32(35-24-8-5-23-18-34-37-29(23)16-24)36-28-9-6-21(14-26(27)28)22-7-10-30-31(15-22)42-20-41-30/h5-10,14-18,25H,1-4,11-13,19-20H2,(H,34,37)(H,35,36)/t25-/m0/s1
InChIKeyXVDOLWWGMNWVBZ-VWLOTQADSA-N
XLogP5.95
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-6-ylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-6-ylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727578) is [6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-6-ylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-6-ylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-6-ylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(Nc2ccc3cn[nH]c3c2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-6-ylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is XVDOLWWGMNWVBZ-VWLOTQADSA-N. The full InChI is InChI=1S/C33H32N6O3/c40-33(39-13-3-4-25(39)19-38-11-1-2-12-38)27-17-32(35-24-8-5-23-18-34-37-29(23)16-24)36-28-9-6-21(14-26(27)28)22-7-10-30-31(15-22)42-20-41-30/h5-10,14-18,25H,1-4,11-13,19-20H2,(H,34,37)(H,35,36)/t25-/m0/s1.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-6-ylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-6-ylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 560.66 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-6-ylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).