4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N'-ethylcarbamimidoyl)benzamide

C26H33N5O3 — CID 10205045

IUPAC4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N'-ethylcarbamimidoyl)benzamide
SMILESCC/N=C(\N)NC(=O)c1ccc(C2=NC3CCN(C)CC3c3cc(OCC)c(OC)cc32)cc1
InChIInChI=1S/C26H33N5O3/c1-5-28-26(27)30-25(32)17-9-7-16(8-10-17)24-19-14-22(33-4)23(34-6-2)13-18(19)20-15-31(3)12-11-21(20)29-24/h7-10,13-14,20-21H,5-6,11-12,15H2,1-4H3,(H3,27,28,30,32)
InChIKeyJCPXHAXMMVFEAX-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.80
Rot. Bonds6

About 4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N'-ethylcarbamimidoyl)benzamide

4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N'-ethylcarbamimidoyl)benzamide (PubChem CID 10205045) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N'-ethylcarbamimidoyl)benzamide.

Molecular Properties

Compound Name4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N'-ethylcarbamimidoyl)benzamide
PubChem CID10205045
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N'-ethylcarbamimidoyl)benzamide
SMILESCC/N=C(\N)NC(=O)c1ccc(C2=NC3CCN(C)CC3c3cc(OCC)c(OC)cc32)cc1
InChIInChI=1S/C26H33N5O3/c1-5-28-26(27)30-25(32)17-9-7-16(8-10-17)24-19-14-22(33-4)23(34-6-2)13-18(19)20-15-31(3)12-11-21(20)29-24/h7-10,13-14,20-21H,5-6,11-12,15H2,1-4H3,(H3,27,28,30,32)
InChIKeyJCPXHAXMMVFEAX-UHFFFAOYSA-N
XLogP2.80
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzamide
CID 23314924
4-[(4aS,10bR)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(diaminomethylidene)benzamide
CID 146034024
4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(3-ethoxypropyl)benzamide;hydrochloride
CID 11540855
4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N,N-di(propan-2-yl)benzamide;hydrochloride
CID 69346705
(4aR,10bS)-9-ethoxy-6-[4-(2-hexyltetrazol-5-yl)phenyl]-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine
CID 70022894
[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-piperidin-1-ylmethanone
CID 19591970
3-[[4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]benzoyl]-propan-2-ylamino]butyl 2-(3,4-dimethoxyphenyl)acetate
CID 11765174
4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]aniline
CID 86733645
4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2S)-1-phenylmethoxypropan-2-yl]-N-propan-2-ylbenzamide
CID 11250208
(4aR,10bS)-8-ethoxy-6-[3-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine
CID 20637975
[4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone
CID 11155789
[4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-pyrano[4,3-c]isoquinolin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 59006935

Frequently Asked Questions

What is the IUPAC name of 4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N'-ethylcarbamimidoyl)benzamide?
The IUPAC name of 4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N'-ethylcarbamimidoyl)benzamide (CID 10205045) is 4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N'-ethylcarbamimidoyl)benzamide.
What is the SMILES notation for 4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N'-ethylcarbamimidoyl)benzamide?
The canonical SMILES for 4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N'-ethylcarbamimidoyl)benzamide is CC/N=C(\N)NC(=O)c1ccc(C2=NC3CCN(C)CC3c3cc(OCC)c(OC)cc32)cc1.
What is the InChIKey of 4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N'-ethylcarbamimidoyl)benzamide?
The InChIKey is JCPXHAXMMVFEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-5-28-26(27)30-25(32)17-9-7-16(8-10-17)24-19-14-22(33-4)23(34-6-2)13-18(19)20-15-31(3)12-11-21(20)29-24/h7-10,13-14,20-21H,5-6,11-12,15H2,1-4H3,(H3,27,28,30,32).
What are the key properties of 4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N'-ethylcarbamimidoyl)benzamide?
4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N'-ethylcarbamimidoyl)benzamide has a molecular weight of 463.58 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N'-ethylcarbamimidoyl)benzamide is sourced from PubChem (CID 10205045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).