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

C27H35N5O3 — CID 10227525

IUPAC4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N,N,N'-trimethylcarbamimidoyl)benzamide
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)N/C(=N/C)N(C)C)cc1)=NC1CCN(C)CC21
InChIInChI=1S/C27H35N5O3/c1-7-35-24-14-19-20(15-23(24)34-6)25(29-22-12-13-32(5)16-21(19)22)17-8-10-18(11-9-17)26(33)30-27(28-2)31(3)4/h8-11,14-15,21-22H,7,12-13,16H2,1-6H3,(H,28,30,33)
InChIKeyQQKFATBMSFTRCP-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.01
Rot. Bonds5

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

4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N,N,N'-trimethylcarbamimidoyl)benzamide (PubChem CID 10227525) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 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,N,N'-trimethylcarbamimidoyl)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,N,N'-trimethylcarbamimidoyl)benzamide
PubChem CID10227525
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N,N,N'-trimethylcarbamimidoyl)benzamide
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)N/C(=N/C)N(C)C)cc1)=NC1CCN(C)CC21
InChIInChI=1S/C27H35N5O3/c1-7-35-24-14-19-20(15-23(24)34-6)25(29-22-12-13-32(5)16-21(19)22)17-8-10-18(11-9-17)26(33)30-27(28-2)31(3)4/h8-11,14-15,21-22H,7,12-13,16H2,1-6H3,(H,28,30,33)
InChIKeyQQKFATBMSFTRCP-UHFFFAOYSA-N
XLogP3.01
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.01
H-Bond Donors ≤ 51
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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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,N,N'-trimethylcarbamimidoyl)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,N,N'-trimethylcarbamimidoyl)benzamide (CID 10227525) is 4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N,N,N'-trimethylcarbamimidoyl)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,N,N'-trimethylcarbamimidoyl)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,N,N'-trimethylcarbamimidoyl)benzamide is CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N/C(=N/C)N(C)C)cc1)=NC1CCN(C)CC21.
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,N,N'-trimethylcarbamimidoyl)benzamide?
The InChIKey is QQKFATBMSFTRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-7-35-24-14-19-20(15-23(24)34-6)25(29-22-12-13-32(5)16-21(19)22)17-8-10-18(11-9-17)26(33)30-27(28-2)31(3)4/h8-11,14-15,21-22H,7,12-13,16H2,1-6H3,(H,28,30,33).
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,N,N'-trimethylcarbamimidoyl)benzamide?
4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N,N,N'-trimethylcarbamimidoyl)benzamide has a molecular weight of 477.61 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 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,N,N'-trimethylcarbamimidoyl)benzamide is sourced from PubChem (CID 10227525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).