methyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoate

C34H34N2O4 — CID 90934595

IUPACmethyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)C3=C(C)N=C4CCCC(=O)C4C3c3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C34H34N2O4/c1-21-30(33(38)36-19-17-23(18-20-36)22-13-15-25(16-14-22)34(39)40-2)31(32-28(35-21)11-6-12-29(32)37)27-10-5-8-24-7-3-4-9-26(24)27/h3-5,7-10,13-16,23,31-32H,6,11-12,17-20H2,1-2H3
InChIKeyBHDPSZDNQIYVGP-UHFFFAOYSA-N
MW534.66 g/mol
LogP6.21
Rot. Bonds4

About methyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoate

methyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoate (PubChem CID 90934595) has the molecular formula C34H34N2O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is methyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoate
PubChem CID90934595
Molecular FormulaC34H34N2O4
Molecular Weight534.66 g/mol
Exact Mass534.25
IUPAC Namemethyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)C3=C(C)N=C4CCCC(=O)C4C3c3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C34H34N2O4/c1-21-30(33(38)36-19-17-23(18-20-36)22-13-15-25(16-14-22)34(39)40-2)31(32-28(35-21)11-6-12-29(32)37)27-10-5-8-24-7-3-4-9-26(24)27/h3-5,7-10,13-16,23,31-32H,6,11-12,17-20H2,1-2H3
InChIKeyBHDPSZDNQIYVGP-UHFFFAOYSA-N
XLogP6.21
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoate with MolForge

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Related Compounds

methyl 4-[1-[3,3-dimethyl-4-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate
CID 154827349
methyl 4-[1-[3,3-dimethyl-4-(8-methyl-4-oxo-4aH-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoate
CID 154827351
Methyl 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylate
CID 10745474
methyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidin-4-yl]benzoate
CID 44136620
Ethyl 24-acetyl-8,19-bis(2-octyldodecyl)-7,9,18,20-tetraoxo-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-13-carboxylate
CID 58321681
methyl 4-{[4-({(tert-butoxycarbonyl)[(1R)-1-(1-naphthyl)ethyl]amino}methyl)-3-phenylpiperidin-1-yl]carbonyl}benzoate
CID 66906020
methyl 3-{[4-({(tert-butoxycarbonyl)[(1R)-1-(1-naphthyl)ethyl]amino}methyl)-3-phenylpiperidin-1-yl]carbonyl}benzoate
CID 66906277
methyl 4-{[3-({(tert-butoxycarbonyl)[(1R)-1-(1-naphthyl)ethyl]amino}methyl)-4-phenylpiperidin-1-yl]carbonyl}benzoate
CID 66906300
4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid
CID 68468712
3-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid
CID 68471095
4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid
CID 91180449
3-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid
CID 91372451

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoate?
The IUPAC name of methyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoate (CID 90934595) is methyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoate is COC(=O)c1ccc(C2CCN(C(=O)C3=C(C)N=C4CCCC(=O)C4C3c3cccc4ccccc34)CC2)cc1.
What is the InChIKey of methyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoate?
The InChIKey is BHDPSZDNQIYVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O4/c1-21-30(33(38)36-19-17-23(18-20-36)22-13-15-25(16-14-22)34(39)40-2)31(32-28(35-21)11-6-12-29(32)37)27-10-5-8-24-7-3-4-9-26(24)27/h3-5,7-10,13-16,23,31-32H,6,11-12,17-20H2,1-2H3.
What are the key properties of methyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoate?
methyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoate has a molecular weight of 534.66 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoate is sourced from PubChem (CID 90934595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).