4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide

C29H39N3O4 — CID 10458408

IUPAC4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)[C@H](C)CO)cc1)=N[C@@H]1CCN(C)C[C@H]21
InChIInChI=1S/C29H39N3O4/c1-7-36-27-14-22-23(15-26(27)35-6)28(30-25-12-13-31(5)16-24(22)25)20-8-10-21(11-9-20)29(34)32(18(2)3)19(4)17-33/h8-11,14-15,18-19,24-25,33H,7,12-13,16-17H2,1-6H3/t19-,24-,25-/m1/s1
InChIKeyNSCCJKGWEXQSNQ-UKDVSSAZSA-N
MW493.65 g/mol
LogP3.96
Rot. Bonds8

About 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide

4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide (PubChem CID 10458408) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide
PubChem CID10458408
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)[C@H](C)CO)cc1)=N[C@@H]1CCN(C)C[C@H]21
InChIInChI=1S/C29H39N3O4/c1-7-36-27-14-22-23(15-26(27)35-6)28(30-25-12-13-31(5)16-24(22)25)20-8-10-21(11-9-20)29(34)32(18(2)3)19(4)17-33/h8-11,14-15,18-19,24-25,33H,7,12-13,16-17H2,1-6H3/t19-,24-,25-/m1/s1
InChIKeyNSCCJKGWEXQSNQ-UKDVSSAZSA-N
XLogP3.96
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide (CID 10458408) is 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide is CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)[C@H](C)CO)cc1)=N[C@@H]1CCN(C)C[C@H]21.
What is the InChIKey of 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide?
The InChIKey is NSCCJKGWEXQSNQ-UKDVSSAZSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-7-36-27-14-22-23(15-26(27)35-6)28(30-25-12-13-31(5)16-24(22)25)20-8-10-21(11-9-20)29(34)32(18(2)3)19(4)17-33/h8-11,14-15,18-19,24-25,33H,7,12-13,16-17H2,1-6H3/t19-,24-,25-/m1/s1.
What are the key properties of 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide?
4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide has a molecular weight of 493.65 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 10458408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).