N-[[12-ethyl-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl]oxymethyl]formamide;4-(2-methylpropanimidoyl)phenol

C36H42N4O6 — CID 163276435

IUPACN-[[12-ethyl-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl]oxymethyl]formamide;4-(2-methylpropanimidoyl)phenol
SMILESCCc1c2c(nc3ccc(OCNC=O)cc13)-c1cc(C(C)(C=O)CC)c(COC)c(=O)n1C2.[H]/N=C(/c1ccc(O)cc1)C(C)C
InChIInChI=1S/C26H29N3O5.C10H13NO/c1-5-17-18-9-16(34-15-27-14-31)7-8-22(18)28-24-19(17)11-29-23(24)10-21(26(3,6-2)13-30)20(12-33-4)25(29)32;1-7(2)10(11)8-3-5-9(12)6-4-8/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,27,31);3-7,11-12H,1-2H3/b;11-10+
InChIKeyKOGHIRBUJCILJQ-AZQMUMGESA-N
MW626.75 g/mol
LogP5.50
Rot. Bonds12

About N-[[12-ethyl-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl]oxymethyl]formamide;4-(2-methylpropanimidoyl)phenol

N-[[12-ethyl-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl]oxymethyl]formamide;4-(2-methylpropanimidoyl)phenol (PubChem CID 163276435) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is N-[[12-ethyl-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl]oxymethyl]formamide;4-(2-methylpropanimidoyl)phenol.

Molecular Properties

Compound NameN-[[12-ethyl-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl]oxymethyl]formamide;4-(2-methylpropanimidoyl)phenol
PubChem CID163276435
Molecular FormulaC36H42N4O6
Molecular Weight626.75 g/mol
Exact Mass626.31
IUPAC NameN-[[12-ethyl-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl]oxymethyl]formamide;4-(2-methylpropanimidoyl)phenol
SMILESCCc1c2c(nc3ccc(OCNC=O)cc13)-c1cc(C(C)(C=O)CC)c(COC)c(=O)n1C2.[H]/N=C(/c1ccc(O)cc1)C(C)C
InChIInChI=1S/C26H29N3O5.C10H13NO/c1-5-17-18-9-16(34-15-27-14-31)7-8-22(18)28-24-19(17)11-29-23(24)10-21(26(3,6-2)13-30)20(12-33-4)25(29)32;1-7(2)10(11)8-3-5-9(12)6-4-8/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,27,31);3-7,11-12H,1-2H3/b;11-10+
InChIKeyKOGHIRBUJCILJQ-AZQMUMGESA-N
XLogP5.50
TPSA143.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[12-ethyl-8-(methoxymethyl)-2-(2-methylpropoxy)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde
CID 177177505
2-[12-ethyl-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal
CID 165146250
12-ethyl-8-(methoxymethyl)-7-(1-methoxy-2-methylbutan-2-yl)-11H-indolizino[1,2-b]quinolin-9-one
CID 155108656
2-[2-(5-amino-4,4-dimethylpentoxy)-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal
CID 163276439
12-ethyl-2-methoxy-8-(methoxymethyl)-7-propyl-11H-indolizino[1,2-b]quinolin-9-one
CID 165146233
[12-ethyl-7-(2-hydroxy-1-oxobutan-2-yl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]piperazine-1-carboxylate
CID 138526320
[12-ethyl-2-hydroxy-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate
CID 153350098
(12-ethyl-2-hydroxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl (2R)-2-methoxypropanoate
CID 71032210
[1-[(dimethylamino)methyl]-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-tert-butylpiperazine-1-carboxylate
CID 165146144
2-[(10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]acetohydrazide
CID 163276318
12-[(3S)-3-aminobutyl]-6-[(2S)-2-hydroxybutan-2-yl]-7-(methoxymethyl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one
CID 170276772
ethane;7-ethoxy-10-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 178093851

Frequently Asked Questions

What is the IUPAC name of N-[[12-ethyl-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl]oxymethyl]formamide;4-(2-methylpropanimidoyl)phenol?
The IUPAC name of N-[[12-ethyl-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl]oxymethyl]formamide;4-(2-methylpropanimidoyl)phenol (CID 163276435) is N-[[12-ethyl-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl]oxymethyl]formamide;4-(2-methylpropanimidoyl)phenol.
What is the SMILES notation for N-[[12-ethyl-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl]oxymethyl]formamide;4-(2-methylpropanimidoyl)phenol?
The canonical SMILES for N-[[12-ethyl-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl]oxymethyl]formamide;4-(2-methylpropanimidoyl)phenol is CCc1c2c(nc3ccc(OCNC=O)cc13)-c1cc(C(C)(C=O)CC)c(COC)c(=O)n1C2.[H]/N=C(/c1ccc(O)cc1)C(C)C.
What is the InChIKey of N-[[12-ethyl-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl]oxymethyl]formamide;4-(2-methylpropanimidoyl)phenol?
The InChIKey is KOGHIRBUJCILJQ-AZQMUMGESA-N. The full InChI is InChI=1S/C26H29N3O5.C10H13NO/c1-5-17-18-9-16(34-15-27-14-31)7-8-22(18)28-24-19(17)11-29-23(24)10-21(26(3,6-2)13-30)20(12-33-4)25(29)32;1-7(2)10(11)8-3-5-9(12)6-4-8/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,27,31);3-7,11-12H,1-2H3/b;11-10+.
What are the key properties of N-[[12-ethyl-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl]oxymethyl]formamide;4-(2-methylpropanimidoyl)phenol?
N-[[12-ethyl-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl]oxymethyl]formamide;4-(2-methylpropanimidoyl)phenol has a molecular weight of 626.75 g/mol, XLogP of 5.50, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[12-ethyl-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl]oxymethyl]formamide;4-(2-methylpropanimidoyl)phenol is sourced from PubChem (CID 163276435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).