[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl-methylazanium

C24H32N3O3+ — CID 117071776

IUPAC[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl-methylazanium
SMILESC[NH2+]Cc1ccc(-c2ccc3c(c2)[C@H](NC(=O)OC(C)C)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C24H31N3O3/c1-15(2)30-24(29)26-22-12-16(3)27(17(4)28)23-11-10-20(13-21(22)23)19-8-6-18(7-9-19)14-25-5/h6-11,13,15-16,22,25H,12,14H2,1-5H3,(H,26,29)/p+1/t16-,22+/m0/s1
InChIKeyPXCIUCWFKRTXSJ-KSFYIVLOSA-O
MW410.54 g/mol
LogP3.37
Rot. Bonds5

About [4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl-methylazanium

[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl-methylazanium (PubChem CID 117071776) has the molecular formula C24H32N3O3+ and a molecular weight of 410.54 g/mol. Its IUPAC name is [4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl-methylazanium.

Molecular Properties

Compound Name[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl-methylazanium
PubChem CID117071776
Molecular FormulaC24H32N3O3+
Molecular Weight410.54 g/mol
Exact Mass410.24
IUPAC Name[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl-methylazanium
SMILESC[NH2+]Cc1ccc(-c2ccc3c(c2)[C@H](NC(=O)OC(C)C)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C24H31N3O3/c1-15(2)30-24(29)26-22-12-16(3)27(17(4)28)23-11-10-20(13-21(22)23)19-8-6-18(7-9-19)14-25-5/h6-11,13,15-16,22,25H,12,14H2,1-5H3,(H,26,29)/p+1/t16-,22+/m0/s1
InChIKeyPXCIUCWFKRTXSJ-KSFYIVLOSA-O
XLogP3.37
TPSA75.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl-methylazanium?
The IUPAC name of [4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl-methylazanium (CID 117071776) is [4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl-methylazanium.
What is the SMILES notation for [4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl-methylazanium?
The canonical SMILES for [4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl-methylazanium is C[NH2+]Cc1ccc(-c2ccc3c(c2)[C@H](NC(=O)OC(C)C)C[C@H](C)N3C(C)=O)cc1.
What is the InChIKey of [4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl-methylazanium?
The InChIKey is PXCIUCWFKRTXSJ-KSFYIVLOSA-O. The full InChI is InChI=1S/C24H31N3O3/c1-15(2)30-24(29)26-22-12-16(3)27(17(4)28)23-11-10-20(13-21(22)23)19-8-6-18(7-9-19)14-25-5/h6-11,13,15-16,22,25H,12,14H2,1-5H3,(H,26,29)/p+1/t16-,22+/m0/s1.
What are the key properties of [4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl-methylazanium?
[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl-methylazanium has a molecular weight of 410.54 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl-methylazanium is sourced from PubChem (CID 117071776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).