3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cycloheptylpiperidin-4-yl)quinoxalin-2-one;N-[(3S)-1-[4-(1-cycloheptylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid;hydrochloride

C49H74BClN10O3 — CID 160568741

IUPAC3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cycloheptylpiperidin-4-yl)quinoxalin-2-one;N-[(3S)-1-[4-(1-cycloheptylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid;hydrochloride
SMILESCB(O)N[C@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCC4)CC3)c2=O)C1.Cl.N[C@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCC4)CC3)c2=O)C1
InChIInChI=1S/C25H38BN5O2.C24H35N5O.ClH/c1-26(33)28-19-12-15-30(18-19)24-25(32)31(23-11-7-6-10-22(23)27-24)21-13-16-29(17-14-21)20-8-4-2-3-5-9-20;25-18-11-14-28(17-18)23-24(30)29(22-10-6-5-9-21(22)26-23)20-12-15-27(16-13-20)19-7-3-1-2-4-8-19;/h6-7,10-11,19-21,28,33H,2-5,8-9,12-18H2,1H3;5-6,9-10,18-20H,1-4,7-8,11-17,25H2;1H/t19-;18-;/m00./s1
InChIKeyWNAHFLDJAJMGKS-BDELUPDYSA-N
MW897.46 g/mol
LogP6.75
Rot. Bonds8

About 3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cycloheptylpiperidin-4-yl)quinoxalin-2-one;N-[(3S)-1-[4-(1-cycloheptylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid;hydrochloride

3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cycloheptylpiperidin-4-yl)quinoxalin-2-one;N-[(3S)-1-[4-(1-cycloheptylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid;hydrochloride (PubChem CID 160568741) has the molecular formula C49H74BClN10O3 and a molecular weight of 897.46 g/mol. Its IUPAC name is 3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cycloheptylpiperidin-4-yl)quinoxalin-2-one;N-[(3S)-1-[4-(1-cycloheptylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid;hydrochloride.

Molecular Properties

Compound Name3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cycloheptylpiperidin-4-yl)quinoxalin-2-one;N-[(3S)-1-[4-(1-cycloheptylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid;hydrochloride
PubChem CID160568741
Molecular FormulaC49H74BClN10O3
Molecular Weight897.46 g/mol
Exact Mass896.57
IUPAC Name3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cycloheptylpiperidin-4-yl)quinoxalin-2-one;N-[(3S)-1-[4-(1-cycloheptylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid;hydrochloride
SMILESCB(O)N[C@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCC4)CC3)c2=O)C1.Cl.N[C@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCC4)CC3)c2=O)C1
InChIInChI=1S/C25H38BN5O2.C24H35N5O.ClH/c1-26(33)28-19-12-15-30(18-19)24-25(32)31(23-11-7-6-10-22(23)27-24)21-13-16-29(17-14-21)20-8-4-2-3-5-9-20;25-18-11-14-28(17-18)23-24(30)29(22-10-6-5-9-21(22)26-23)20-12-15-27(16-13-20)19-7-3-1-2-4-8-19;/h6-7,10-11,19-21,28,33H,2-5,8-9,12-18H2,1H3;5-6,9-10,18-20H,1-4,7-8,11-17,25H2;1H/t19-;18-;/m00./s1
InChIKeyWNAHFLDJAJMGKS-BDELUPDYSA-N
XLogP6.75
TPSA141.02 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.46
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cycloheptylpiperidin-4-yl)quinoxalin-2-one;N-[(3S)-1-[4-(1-cycloheptylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid;hydrochloride?
The IUPAC name of 3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cycloheptylpiperidin-4-yl)quinoxalin-2-one;N-[(3S)-1-[4-(1-cycloheptylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid;hydrochloride (CID 160568741) is 3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cycloheptylpiperidin-4-yl)quinoxalin-2-one;N-[(3S)-1-[4-(1-cycloheptylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid;hydrochloride.
What is the SMILES notation for 3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cycloheptylpiperidin-4-yl)quinoxalin-2-one;N-[(3S)-1-[4-(1-cycloheptylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid;hydrochloride?
The canonical SMILES for 3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cycloheptylpiperidin-4-yl)quinoxalin-2-one;N-[(3S)-1-[4-(1-cycloheptylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid;hydrochloride is CB(O)N[C@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCC4)CC3)c2=O)C1.Cl.N[C@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCC4)CC3)c2=O)C1.
What is the InChIKey of 3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cycloheptylpiperidin-4-yl)quinoxalin-2-one;N-[(3S)-1-[4-(1-cycloheptylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid;hydrochloride?
The InChIKey is WNAHFLDJAJMGKS-BDELUPDYSA-N. The full InChI is InChI=1S/C25H38BN5O2.C24H35N5O.ClH/c1-26(33)28-19-12-15-30(18-19)24-25(32)31(23-11-7-6-10-22(23)27-24)21-13-16-29(17-14-21)20-8-4-2-3-5-9-20;25-18-11-14-28(17-18)23-24(30)29(22-10-6-5-9-21(22)26-23)20-12-15-27(16-13-20)19-7-3-1-2-4-8-19;/h6-7,10-11,19-21,28,33H,2-5,8-9,12-18H2,1H3;5-6,9-10,18-20H,1-4,7-8,11-17,25H2;1H/t19-;18-;/m00./s1.
What are the key properties of 3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cycloheptylpiperidin-4-yl)quinoxalin-2-one;N-[(3S)-1-[4-(1-cycloheptylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid;hydrochloride?
3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cycloheptylpiperidin-4-yl)quinoxalin-2-one;N-[(3S)-1-[4-(1-cycloheptylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid;hydrochloride has a molecular weight of 897.46 g/mol, XLogP of 6.75, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cycloheptylpiperidin-4-yl)quinoxalin-2-one;N-[(3S)-1-[4-(1-cycloheptylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid;hydrochloride is sourced from PubChem (CID 160568741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).