N-(1-aminoethyl)-3-[(2S,3R)-3-(cyclohexylamino)-2-methoxypentyl]imino-7-methyl-2,4-dihydro-1H-quinoxaline-2-carboxamide

C24H40N6O2 — CID 144575686

IUPACN-(1-aminoethyl)-3-[(2S,3R)-3-(cyclohexylamino)-2-methoxypentyl]imino-7-methyl-2,4-dihydro-1H-quinoxaline-2-carboxamide
SMILESCC[C@@H](NC1CCCCC1)[C@H](C/N=C1\Nc2ccc(C)cc2NC1C(=O)NC(C)N)OC
InChIInChI=1S/C24H40N6O2/c1-5-18(28-17-9-7-6-8-10-17)21(32-4)14-26-23-22(24(31)27-16(3)25)29-20-13-15(2)11-12-19(20)30-23/h11-13,16-18,21-22,28-29H,5-10,14,25H2,1-4H3,(H,26,30)(H,27,31)/t16?,18-,21+,22?/m1/s1
InChIKeyBWCKWLHJRSMQLT-LWUCBAMWSA-N
MW444.62 g/mol
LogP2.74
Rot. Bonds9

About N-(1-aminoethyl)-3-[(2S,3R)-3-(cyclohexylamino)-2-methoxypentyl]imino-7-methyl-2,4-dihydro-1H-quinoxaline-2-carboxamide

N-(1-aminoethyl)-3-[(2S,3R)-3-(cyclohexylamino)-2-methoxypentyl]imino-7-methyl-2,4-dihydro-1H-quinoxaline-2-carboxamide (PubChem CID 144575686) has the molecular formula C24H40N6O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is N-(1-aminoethyl)-3-[(2S,3R)-3-(cyclohexylamino)-2-methoxypentyl]imino-7-methyl-2,4-dihydro-1H-quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-(1-aminoethyl)-3-[(2S,3R)-3-(cyclohexylamino)-2-methoxypentyl]imino-7-methyl-2,4-dihydro-1H-quinoxaline-2-carboxamide
PubChem CID144575686
Molecular FormulaC24H40N6O2
Molecular Weight444.62 g/mol
Exact Mass444.32
IUPAC NameN-(1-aminoethyl)-3-[(2S,3R)-3-(cyclohexylamino)-2-methoxypentyl]imino-7-methyl-2,4-dihydro-1H-quinoxaline-2-carboxamide
SMILESCC[C@@H](NC1CCCCC1)[C@H](C/N=C1\Nc2ccc(C)cc2NC1C(=O)NC(C)N)OC
InChIInChI=1S/C24H40N6O2/c1-5-18(28-17-9-7-6-8-10-17)21(32-4)14-26-23-22(24(31)27-16(3)25)29-20-13-15(2)11-12-19(20)30-23/h11-13,16-18,21-22,28-29H,5-10,14,25H2,1-4H3,(H,26,30)(H,27,31)/t16?,18-,21+,22?/m1/s1
InChIKeyBWCKWLHJRSMQLT-LWUCBAMWSA-N
XLogP2.74
TPSA112.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethyl)-3-[(2S,3R)-3-(cyclohexylamino)-2-methoxypentyl]imino-7-methyl-2,4-dihydro-1H-quinoxaline-2-carboxamide?
The IUPAC name of N-(1-aminoethyl)-3-[(2S,3R)-3-(cyclohexylamino)-2-methoxypentyl]imino-7-methyl-2,4-dihydro-1H-quinoxaline-2-carboxamide (CID 144575686) is N-(1-aminoethyl)-3-[(2S,3R)-3-(cyclohexylamino)-2-methoxypentyl]imino-7-methyl-2,4-dihydro-1H-quinoxaline-2-carboxamide.
What is the SMILES notation for N-(1-aminoethyl)-3-[(2S,3R)-3-(cyclohexylamino)-2-methoxypentyl]imino-7-methyl-2,4-dihydro-1H-quinoxaline-2-carboxamide?
The canonical SMILES for N-(1-aminoethyl)-3-[(2S,3R)-3-(cyclohexylamino)-2-methoxypentyl]imino-7-methyl-2,4-dihydro-1H-quinoxaline-2-carboxamide is CC[C@@H](NC1CCCCC1)[C@H](C/N=C1\Nc2ccc(C)cc2NC1C(=O)NC(C)N)OC.
What is the InChIKey of N-(1-aminoethyl)-3-[(2S,3R)-3-(cyclohexylamino)-2-methoxypentyl]imino-7-methyl-2,4-dihydro-1H-quinoxaline-2-carboxamide?
The InChIKey is BWCKWLHJRSMQLT-LWUCBAMWSA-N. The full InChI is InChI=1S/C24H40N6O2/c1-5-18(28-17-9-7-6-8-10-17)21(32-4)14-26-23-22(24(31)27-16(3)25)29-20-13-15(2)11-12-19(20)30-23/h11-13,16-18,21-22,28-29H,5-10,14,25H2,1-4H3,(H,26,30)(H,27,31)/t16?,18-,21+,22?/m1/s1.
What are the key properties of N-(1-aminoethyl)-3-[(2S,3R)-3-(cyclohexylamino)-2-methoxypentyl]imino-7-methyl-2,4-dihydro-1H-quinoxaline-2-carboxamide?
N-(1-aminoethyl)-3-[(2S,3R)-3-(cyclohexylamino)-2-methoxypentyl]imino-7-methyl-2,4-dihydro-1H-quinoxaline-2-carboxamide has a molecular weight of 444.62 g/mol, XLogP of 2.74, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethyl)-3-[(2S,3R)-3-(cyclohexylamino)-2-methoxypentyl]imino-7-methyl-2,4-dihydro-1H-quinoxaline-2-carboxamide is sourced from PubChem (CID 144575686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).