6-methoxy-5-(2-morpholin-4-ylethyl)-2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-10H-benzo[b][1,6]naphthyridin-1-one

C29H39N3O3 — CID 91099200

IUPAC6-methoxy-5-(2-morpholin-4-ylethyl)-2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-10H-benzo[b][1,6]naphthyridin-1-one
SMILESCOc1cccc2c1N(CCN1CCOCC1)c1ccn(C3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(=O)c1C2
InChIInChI=1S/C29H39N3O3/c1-28(2)21-8-10-29(3,19-21)27(28)32-11-9-23-22(26(32)33)18-20-6-5-7-24(34-4)25(20)31(23)13-12-30-14-16-35-17-15-30/h5-7,9,11,21,27H,8,10,12-19H2,1-4H3/t21-,27?,29+/m1/s1
InChIKeyAGQPTNUKEYCPGS-YXAYKUDZSA-N
MW477.65 g/mol
LogP4.62
Rot. Bonds5

About 6-methoxy-5-(2-morpholin-4-ylethyl)-2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-10H-benzo[b][1,6]naphthyridin-1-one

6-methoxy-5-(2-morpholin-4-ylethyl)-2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-10H-benzo[b][1,6]naphthyridin-1-one (PubChem CID 91099200) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 6-methoxy-5-(2-morpholin-4-ylethyl)-2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-10H-benzo[b][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name6-methoxy-5-(2-morpholin-4-ylethyl)-2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-10H-benzo[b][1,6]naphthyridin-1-one
PubChem CID91099200
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name6-methoxy-5-(2-morpholin-4-ylethyl)-2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-10H-benzo[b][1,6]naphthyridin-1-one
SMILESCOc1cccc2c1N(CCN1CCOCC1)c1ccn(C3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(=O)c1C2
InChIInChI=1S/C29H39N3O3/c1-28(2)21-8-10-29(3,19-21)27(28)32-11-9-23-22(26(32)33)18-20-6-5-7-24(34-4)25(20)31(23)13-12-30-14-16-35-17-15-30/h5-7,9,11,21,27H,8,10,12-19H2,1-4H3/t21-,27?,29+/m1/s1
InChIKeyAGQPTNUKEYCPGS-YXAYKUDZSA-N
XLogP4.62
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-methoxy-5-(2-morpholin-4-ylethyl)-2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-10H-benzo[b][1,6]naphthyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-(2-morpholin-4-ylethyl)-2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-10H-benzo[b][1,6]naphthyridin-1-one?
The IUPAC name of 6-methoxy-5-(2-morpholin-4-ylethyl)-2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-10H-benzo[b][1,6]naphthyridin-1-one (CID 91099200) is 6-methoxy-5-(2-morpholin-4-ylethyl)-2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-10H-benzo[b][1,6]naphthyridin-1-one.
What is the SMILES notation for 6-methoxy-5-(2-morpholin-4-ylethyl)-2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-10H-benzo[b][1,6]naphthyridin-1-one?
The canonical SMILES for 6-methoxy-5-(2-morpholin-4-ylethyl)-2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-10H-benzo[b][1,6]naphthyridin-1-one is COc1cccc2c1N(CCN1CCOCC1)c1ccn(C3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(=O)c1C2.
What is the InChIKey of 6-methoxy-5-(2-morpholin-4-ylethyl)-2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-10H-benzo[b][1,6]naphthyridin-1-one?
The InChIKey is AGQPTNUKEYCPGS-YXAYKUDZSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-28(2)21-8-10-29(3,19-21)27(28)32-11-9-23-22(26(32)33)18-20-6-5-7-24(34-4)25(20)31(23)13-12-30-14-16-35-17-15-30/h5-7,9,11,21,27H,8,10,12-19H2,1-4H3/t21-,27?,29+/m1/s1.
What are the key properties of 6-methoxy-5-(2-morpholin-4-ylethyl)-2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-10H-benzo[b][1,6]naphthyridin-1-one?
6-methoxy-5-(2-morpholin-4-ylethyl)-2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-10H-benzo[b][1,6]naphthyridin-1-one has a molecular weight of 477.65 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-(2-morpholin-4-ylethyl)-2-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-10H-benzo[b][1,6]naphthyridin-1-one is sourced from PubChem (CID 91099200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).