2-[4-[3-chloro-5-(propan-2-ylamino)benzoyl]piperidin-1-yl]-3-(propan-2-ylamino)quinoxaline-6-carbonitrile

C27H31ClN6O — CID 127024468

IUPAC2-[4-[3-chloro-5-(propan-2-ylamino)benzoyl]piperidin-1-yl]-3-(propan-2-ylamino)quinoxaline-6-carbonitrile
SMILESCC(C)Nc1cc(Cl)cc(C(=O)C2CCN(c3nc4ccc(C#N)cc4nc3NC(C)C)CC2)c1
InChIInChI=1S/C27H31ClN6O/c1-16(2)30-22-13-20(12-21(28)14-22)25(35)19-7-9-34(10-8-19)27-26(31-17(3)4)32-24-11-18(15-29)5-6-23(24)33-27/h5-6,11-14,16-17,19,30H,7-10H2,1-4H3,(H,31,32)
InChIKeyZZYGZUDTUOPHHK-UHFFFAOYSA-N
MW491.04 g/mol
LogP5.89
Rot. Bonds7

About 2-[4-[3-chloro-5-(propan-2-ylamino)benzoyl]piperidin-1-yl]-3-(propan-2-ylamino)quinoxaline-6-carbonitrile

2-[4-[3-chloro-5-(propan-2-ylamino)benzoyl]piperidin-1-yl]-3-(propan-2-ylamino)quinoxaline-6-carbonitrile (PubChem CID 127024468) has the molecular formula C27H31ClN6O and a molecular weight of 491.04 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(propan-2-ylamino)benzoyl]piperidin-1-yl]-3-(propan-2-ylamino)quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(propan-2-ylamino)benzoyl]piperidin-1-yl]-3-(propan-2-ylamino)quinoxaline-6-carbonitrile
PubChem CID127024468
Molecular FormulaC27H31ClN6O
Molecular Weight491.04 g/mol
Exact Mass490.22
IUPAC Name2-[4-[3-chloro-5-(propan-2-ylamino)benzoyl]piperidin-1-yl]-3-(propan-2-ylamino)quinoxaline-6-carbonitrile
SMILESCC(C)Nc1cc(Cl)cc(C(=O)C2CCN(c3nc4ccc(C#N)cc4nc3NC(C)C)CC2)c1
InChIInChI=1S/C27H31ClN6O/c1-16(2)30-22-13-20(12-21(28)14-22)25(35)19-7-9-34(10-8-19)27-26(31-17(3)4)32-24-11-18(15-29)5-6-23(24)33-27/h5-6,11-14,16-17,19,30H,7-10H2,1-4H3,(H,31,32)
InChIKeyZZYGZUDTUOPHHK-UHFFFAOYSA-N
XLogP5.89
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.04
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-(propan-2-ylamino)benzoyl]piperidin-1-yl]-3-(propan-2-ylamino)quinoxaline-6-carbonitrile?
The IUPAC name of 2-[4-[3-chloro-5-(propan-2-ylamino)benzoyl]piperidin-1-yl]-3-(propan-2-ylamino)quinoxaline-6-carbonitrile (CID 127024468) is 2-[4-[3-chloro-5-(propan-2-ylamino)benzoyl]piperidin-1-yl]-3-(propan-2-ylamino)quinoxaline-6-carbonitrile.
What is the SMILES notation for 2-[4-[3-chloro-5-(propan-2-ylamino)benzoyl]piperidin-1-yl]-3-(propan-2-ylamino)quinoxaline-6-carbonitrile?
The canonical SMILES for 2-[4-[3-chloro-5-(propan-2-ylamino)benzoyl]piperidin-1-yl]-3-(propan-2-ylamino)quinoxaline-6-carbonitrile is CC(C)Nc1cc(Cl)cc(C(=O)C2CCN(c3nc4ccc(C#N)cc4nc3NC(C)C)CC2)c1.
What is the InChIKey of 2-[4-[3-chloro-5-(propan-2-ylamino)benzoyl]piperidin-1-yl]-3-(propan-2-ylamino)quinoxaline-6-carbonitrile?
The InChIKey is ZZYGZUDTUOPHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O/c1-16(2)30-22-13-20(12-21(28)14-22)25(35)19-7-9-34(10-8-19)27-26(31-17(3)4)32-24-11-18(15-29)5-6-23(24)33-27/h5-6,11-14,16-17,19,30H,7-10H2,1-4H3,(H,31,32).
What are the key properties of 2-[4-[3-chloro-5-(propan-2-ylamino)benzoyl]piperidin-1-yl]-3-(propan-2-ylamino)quinoxaline-6-carbonitrile?
2-[4-[3-chloro-5-(propan-2-ylamino)benzoyl]piperidin-1-yl]-3-(propan-2-ylamino)quinoxaline-6-carbonitrile has a molecular weight of 491.04 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-5-(propan-2-ylamino)benzoyl]piperidin-1-yl]-3-(propan-2-ylamino)quinoxaline-6-carbonitrile is sourced from PubChem (CID 127024468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).