N-(1-aminoethyl)-3-[(3S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]quinoxaline-2-carboxamide

C23H34N6O2 — CID 139324613

IUPACN-(1-aminoethyl)-3-[(3S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]quinoxaline-2-carboxamide
SMILESCO[C@H]1CN(c2nc3ccccc3nc2C(=O)NC(C)N)CCC1NC1CCCCC1
InChIInChI=1S/C23H34N6O2/c1-15(24)25-23(30)21-22(28-18-11-7-6-10-17(18)27-21)29-13-12-19(20(14-29)31-2)26-16-8-4-3-5-9-16/h6-7,10-11,15-16,19-20,26H,3-5,8-9,12-14,24H2,1-2H3,(H,25,30)/t15?,19?,20-/m0/s1
InChIKeyAZMSBXIQFHMJOE-OAAAQFAESA-N
MW426.57 g/mol
LogP2.18
Rot. Bonds6

About N-(1-aminoethyl)-3-[(3S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]quinoxaline-2-carboxamide

N-(1-aminoethyl)-3-[(3S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]quinoxaline-2-carboxamide (PubChem CID 139324613) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is N-(1-aminoethyl)-3-[(3S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-(1-aminoethyl)-3-[(3S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]quinoxaline-2-carboxamide
PubChem CID139324613
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC NameN-(1-aminoethyl)-3-[(3S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]quinoxaline-2-carboxamide
SMILESCO[C@H]1CN(c2nc3ccccc3nc2C(=O)NC(C)N)CCC1NC1CCCCC1
InChIInChI=1S/C23H34N6O2/c1-15(24)25-23(30)21-22(28-18-11-7-6-10-17(18)27-21)29-13-12-19(20(14-29)31-2)26-16-8-4-3-5-9-16/h6-7,10-11,15-16,19-20,26H,3-5,8-9,12-14,24H2,1-2H3,(H,25,30)/t15?,19?,20-/m0/s1
InChIKeyAZMSBXIQFHMJOE-OAAAQFAESA-N
XLogP2.18
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethyl)-3-[(3S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]quinoxaline-2-carboxamide?
The IUPAC name of N-(1-aminoethyl)-3-[(3S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]quinoxaline-2-carboxamide (CID 139324613) is N-(1-aminoethyl)-3-[(3S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-(1-aminoethyl)-3-[(3S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]quinoxaline-2-carboxamide?
The canonical SMILES for N-(1-aminoethyl)-3-[(3S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]quinoxaline-2-carboxamide is CO[C@H]1CN(c2nc3ccccc3nc2C(=O)NC(C)N)CCC1NC1CCCCC1.
What is the InChIKey of N-(1-aminoethyl)-3-[(3S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]quinoxaline-2-carboxamide?
The InChIKey is AZMSBXIQFHMJOE-OAAAQFAESA-N. The full InChI is InChI=1S/C23H34N6O2/c1-15(24)25-23(30)21-22(28-18-11-7-6-10-17(18)27-21)29-13-12-19(20(14-29)31-2)26-16-8-4-3-5-9-16/h6-7,10-11,15-16,19-20,26H,3-5,8-9,12-14,24H2,1-2H3,(H,25,30)/t15?,19?,20-/m0/s1.
What are the key properties of N-(1-aminoethyl)-3-[(3S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]quinoxaline-2-carboxamide?
N-(1-aminoethyl)-3-[(3S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]quinoxaline-2-carboxamide has a molecular weight of 426.57 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethyl)-3-[(3S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 139324613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).