(1S)-10-ethyl-11-(3-methoxypropoxy)-N,5-dioxo-2-azatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8(13),9,11-pentaene-4-carboxamide

C25H30N2O5 — CID 163904315

IUPAC(1S)-10-ethyl-11-(3-methoxypropoxy)-N,5-dioxo-2-azatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8(13),9,11-pentaene-4-carboxamide
SMILESCCc1cc2c(cc1OCCCOC)C1CCCCC[C@@H]1n1cc(C(=O)N=O)c(=O)cc1-2
InChIInChI=1S/C25H30N2O5/c1-3-16-12-19-18(13-24(16)32-11-7-10-31-2)17-8-5-4-6-9-21(17)27-15-20(25(29)26-30)23(28)14-22(19)27/h12-15,17,21H,3-11H2,1-2H3/t17?,21-/m0/s1
InChIKeyQMOQWYFPDRCYLC-LFABVHOISA-N
MW438.52 g/mol
LogP5.00
Rot. Bonds7

About (1S)-10-ethyl-11-(3-methoxypropoxy)-N,5-dioxo-2-azatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8(13),9,11-pentaene-4-carboxamide

(1S)-10-ethyl-11-(3-methoxypropoxy)-N,5-dioxo-2-azatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8(13),9,11-pentaene-4-carboxamide (PubChem CID 163904315) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (1S)-10-ethyl-11-(3-methoxypropoxy)-N,5-dioxo-2-azatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8(13),9,11-pentaene-4-carboxamide.

Molecular Properties

Compound Name(1S)-10-ethyl-11-(3-methoxypropoxy)-N,5-dioxo-2-azatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8(13),9,11-pentaene-4-carboxamide
PubChem CID163904315
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(1S)-10-ethyl-11-(3-methoxypropoxy)-N,5-dioxo-2-azatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8(13),9,11-pentaene-4-carboxamide
SMILESCCc1cc2c(cc1OCCCOC)C1CCCCC[C@@H]1n1cc(C(=O)N=O)c(=O)cc1-2
InChIInChI=1S/C25H30N2O5/c1-3-16-12-19-18(13-24(16)32-11-7-10-31-2)17-8-5-4-6-9-21(17)27-15-20(25(29)26-30)23(28)14-22(19)27/h12-15,17,21H,3-11H2,1-2H3/t17?,21-/m0/s1
InChIKeyQMOQWYFPDRCYLC-LFABVHOISA-N
XLogP5.00
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S)-10-ethyl-11-(3-methoxypropoxy)-N,5-dioxo-2-azatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8(13),9,11-pentaene-4-carboxamide with MolForge

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Related Compounds

(2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid
CID 126509651
6,10-diethyl-9-methoxy-N,2-dioxo-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 118285362
(7R)-2-ethyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462162
ethyl 11-methoxy-12-(3-methoxypropoxy)-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylate
CID 130338756
10-hydroxy-6-(1-methoxy-2-methylpropan-2-yl)-9-(3-methoxypropoxy)-N,2-dioxo-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 130195011
(2S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 130356977
(2S,6S)-16-acetyl-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one
CID 130354822
methyl (2R,6R)-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
CID 158007616
10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylic acid
CID 163542018
(2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one
CID 130354817
10-chloro-6-ethyl-9-(2-hydroxyethoxy)-7-methyl-N,2-dioxo-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 118285251
6-cyclobutyl-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251876

Frequently Asked Questions

What is the IUPAC name of (1S)-10-ethyl-11-(3-methoxypropoxy)-N,5-dioxo-2-azatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8(13),9,11-pentaene-4-carboxamide?
The IUPAC name of (1S)-10-ethyl-11-(3-methoxypropoxy)-N,5-dioxo-2-azatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8(13),9,11-pentaene-4-carboxamide (CID 163904315) is (1S)-10-ethyl-11-(3-methoxypropoxy)-N,5-dioxo-2-azatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8(13),9,11-pentaene-4-carboxamide.
What is the SMILES notation for (1S)-10-ethyl-11-(3-methoxypropoxy)-N,5-dioxo-2-azatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8(13),9,11-pentaene-4-carboxamide?
The canonical SMILES for (1S)-10-ethyl-11-(3-methoxypropoxy)-N,5-dioxo-2-azatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8(13),9,11-pentaene-4-carboxamide is CCc1cc2c(cc1OCCCOC)C1CCCCC[C@@H]1n1cc(C(=O)N=O)c(=O)cc1-2.
What is the InChIKey of (1S)-10-ethyl-11-(3-methoxypropoxy)-N,5-dioxo-2-azatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8(13),9,11-pentaene-4-carboxamide?
The InChIKey is QMOQWYFPDRCYLC-LFABVHOISA-N. The full InChI is InChI=1S/C25H30N2O5/c1-3-16-12-19-18(13-24(16)32-11-7-10-31-2)17-8-5-4-6-9-21(17)27-15-20(25(29)26-30)23(28)14-22(19)27/h12-15,17,21H,3-11H2,1-2H3/t17?,21-/m0/s1.
What are the key properties of (1S)-10-ethyl-11-(3-methoxypropoxy)-N,5-dioxo-2-azatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8(13),9,11-pentaene-4-carboxamide?
(1S)-10-ethyl-11-(3-methoxypropoxy)-N,5-dioxo-2-azatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8(13),9,11-pentaene-4-carboxamide has a molecular weight of 438.52 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-10-ethyl-11-(3-methoxypropoxy)-N,5-dioxo-2-azatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8(13),9,11-pentaene-4-carboxamide is sourced from PubChem (CID 163904315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).