1-[4-[(1S,3S)-3-(cyclooctylamino)cycloheptyl]-3-oxoquinoxalin-2-yl]-4-(dimethylamino)piperidine-4-carboxylic acid

C31H47N5O3 — CID 118087807

IUPAC1-[4-[(1S,3S)-3-(cyclooctylamino)cycloheptyl]-3-oxoquinoxalin-2-yl]-4-(dimethylamino)piperidine-4-carboxylic acid
SMILESCN(C)C1(C(=O)O)CCN(c2nc3ccccc3n([C@H]3CCCC[C@H](NC4CCCCCCC4)C3)c2=O)CC1
InChIInChI=1S/C31H47N5O3/c1-34(2)31(30(38)39)18-20-35(21-19-31)28-29(37)36(27-17-11-10-16-26(27)33-28)25-15-9-8-14-24(22-25)32-23-12-6-4-3-5-7-13-23/h10-11,16-17,23-25,32H,3-9,12-15,18-22H2,1-2H3,(H,38,39)/t24-,25-/m0/s1
InChIKeyNXGQEKDMUQAIQE-DQEYMECFSA-N
MW537.75 g/mol
LogP4.96
Rot. Bonds6

About 1-[4-[(1S,3S)-3-(cyclooctylamino)cycloheptyl]-3-oxoquinoxalin-2-yl]-4-(dimethylamino)piperidine-4-carboxylic acid

1-[4-[(1S,3S)-3-(cyclooctylamino)cycloheptyl]-3-oxoquinoxalin-2-yl]-4-(dimethylamino)piperidine-4-carboxylic acid (PubChem CID 118087807) has the molecular formula C31H47N5O3 and a molecular weight of 537.75 g/mol. Its IUPAC name is 1-[4-[(1S,3S)-3-(cyclooctylamino)cycloheptyl]-3-oxoquinoxalin-2-yl]-4-(dimethylamino)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(1S,3S)-3-(cyclooctylamino)cycloheptyl]-3-oxoquinoxalin-2-yl]-4-(dimethylamino)piperidine-4-carboxylic acid
PubChem CID118087807
Molecular FormulaC31H47N5O3
Molecular Weight537.75 g/mol
Exact Mass537.37
IUPAC Name1-[4-[(1S,3S)-3-(cyclooctylamino)cycloheptyl]-3-oxoquinoxalin-2-yl]-4-(dimethylamino)piperidine-4-carboxylic acid
SMILESCN(C)C1(C(=O)O)CCN(c2nc3ccccc3n([C@H]3CCCC[C@H](NC4CCCCCCC4)C3)c2=O)CC1
InChIInChI=1S/C31H47N5O3/c1-34(2)31(30(38)39)18-20-35(21-19-31)28-29(37)36(27-17-11-10-16-26(27)33-28)25-15-9-8-14-24(22-25)32-23-12-6-4-3-5-7-13-23/h10-11,16-17,23-25,32H,3-9,12-15,18-22H2,1-2H3,(H,38,39)/t24-,25-/m0/s1
InChIKeyNXGQEKDMUQAIQE-DQEYMECFSA-N
XLogP4.96
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.75
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,3S)-3-(cyclooctylamino)cycloheptyl]-3-oxoquinoxalin-2-yl]-4-(dimethylamino)piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[(1S,3S)-3-(cyclooctylamino)cycloheptyl]-3-oxoquinoxalin-2-yl]-4-(dimethylamino)piperidine-4-carboxylic acid (CID 118087807) is 1-[4-[(1S,3S)-3-(cyclooctylamino)cycloheptyl]-3-oxoquinoxalin-2-yl]-4-(dimethylamino)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(1S,3S)-3-(cyclooctylamino)cycloheptyl]-3-oxoquinoxalin-2-yl]-4-(dimethylamino)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[(1S,3S)-3-(cyclooctylamino)cycloheptyl]-3-oxoquinoxalin-2-yl]-4-(dimethylamino)piperidine-4-carboxylic acid is CN(C)C1(C(=O)O)CCN(c2nc3ccccc3n([C@H]3CCCC[C@H](NC4CCCCCCC4)C3)c2=O)CC1.
What is the InChIKey of 1-[4-[(1S,3S)-3-(cyclooctylamino)cycloheptyl]-3-oxoquinoxalin-2-yl]-4-(dimethylamino)piperidine-4-carboxylic acid?
The InChIKey is NXGQEKDMUQAIQE-DQEYMECFSA-N. The full InChI is InChI=1S/C31H47N5O3/c1-34(2)31(30(38)39)18-20-35(21-19-31)28-29(37)36(27-17-11-10-16-26(27)33-28)25-15-9-8-14-24(22-25)32-23-12-6-4-3-5-7-13-23/h10-11,16-17,23-25,32H,3-9,12-15,18-22H2,1-2H3,(H,38,39)/t24-,25-/m0/s1.
What are the key properties of 1-[4-[(1S,3S)-3-(cyclooctylamino)cycloheptyl]-3-oxoquinoxalin-2-yl]-4-(dimethylamino)piperidine-4-carboxylic acid?
1-[4-[(1S,3S)-3-(cyclooctylamino)cycloheptyl]-3-oxoquinoxalin-2-yl]-4-(dimethylamino)piperidine-4-carboxylic acid has a molecular weight of 537.75 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,3S)-3-(cyclooctylamino)cycloheptyl]-3-oxoquinoxalin-2-yl]-4-(dimethylamino)piperidine-4-carboxylic acid is sourced from PubChem (CID 118087807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).