methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate

C30H40N2O6 — CID 53383934

IUPACmethyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](CC(=O)NCC3CCCCC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=CCC(C)(C)C2
InChIInChI=1S/C30H40N2O6/c1-29(2)12-11-25-30(18-29,28(35)36-3)15-22(14-26(33)31-16-20-7-5-4-6-8-20)27(34)32(25)17-21-9-10-23-24(13-21)38-19-37-23/h9-11,13,20,22H,4-8,12,14-19H2,1-3H3,(H,31,33)/t22-,30-/m1/s1
InChIKeyYTJVUXYSWKHQFE-YKGWIAGDSA-N
MW524.66 g/mol
LogP4.71
Rot. Bonds7

About methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate

methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate (PubChem CID 53383934) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
PubChem CID53383934
Molecular FormulaC30H40N2O6
Molecular Weight524.66 g/mol
Exact Mass524.29
IUPAC Namemethyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](CC(=O)NCC3CCCCC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=CCC(C)(C)C2
InChIInChI=1S/C30H40N2O6/c1-29(2)12-11-25-30(18-29,28(35)36-3)15-22(14-26(33)31-16-20-7-5-4-6-8-20)27(34)32(25)17-21-9-10-23-24(13-21)38-19-37-23/h9-11,13,20,22H,4-8,12,14-19H2,1-3H3,(H,31,33)/t22-,30-/m1/s1
InChIKeyYTJVUXYSWKHQFE-YKGWIAGDSA-N
XLogP4.71
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate with MolForge

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Related Compounds

methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383952
methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383938
methyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53383587
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53299956
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53299957
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300040
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300044
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300047
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53299946
2-[(3R,4aS,5S,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-cyclopentyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid
CID 71501310
methyl (3R,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 56589210
2-(1,3-benzodioxol-5-ylmethylamino)-N-(cyclopropylmethyl)acetamide
CID 60720069

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The IUPAC name of methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate (CID 53383934) is methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate.
What is the SMILES notation for methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The canonical SMILES for methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate is COC(=O)[C@@]12C[C@@H](CC(=O)NCC3CCCCC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=CCC(C)(C)C2.
What is the InChIKey of methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The InChIKey is YTJVUXYSWKHQFE-YKGWIAGDSA-N. The full InChI is InChI=1S/C30H40N2O6/c1-29(2)12-11-25-30(18-29,28(35)36-3)15-22(14-26(33)31-16-20-7-5-4-6-8-20)27(34)32(25)17-21-9-10-23-24(13-21)38-19-37-23/h9-11,13,20,22H,4-8,12,14-19H2,1-3H3,(H,31,33)/t22-,30-/m1/s1.
What are the key properties of methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate has a molecular weight of 524.66 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate is sourced from PubChem (CID 53383934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).