(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

C25H30N6O2 — CID 20637975

IUPAC(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
SMILESCCOc1cc2c(cc1OC)[C@H]1CN(C)CC[C@H]1N=C2c1cccc(-c2nnn(CC)n2)c1
InChIInChI=1S/C25H30N6O2/c1-5-31-28-25(27-29-31)17-9-7-8-16(12-17)24-19-14-23(33-6-2)22(32-4)13-18(19)20-15-30(3)11-10-21(20)26-24/h7-9,12-14,20-21H,5-6,10-11,15H2,1-4H3/t20-,21-/m1/s1
InChIKeyPXCZXOVQEWBYCQ-NHCUHLMSSA-N
MW446.56 g/mol
LogP3.41
Rot. Bonds6

About (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

(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 (PubChem CID 20637975) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID20637975
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name(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
SMILESCCOc1cc2c(cc1OC)[C@H]1CN(C)CC[C@H]1N=C2c1cccc(-c2nnn(CC)n2)c1
InChIInChI=1S/C25H30N6O2/c1-5-31-28-25(27-29-31)17-9-7-8-16(12-17)24-19-14-23(33-6-2)22(32-4)13-18(19)20-15-30(3)11-10-21(20)26-24/h7-9,12-14,20-21H,5-6,10-11,15H2,1-4H3/t20-,21-/m1/s1
InChIKeyPXCZXOVQEWBYCQ-NHCUHLMSSA-N
XLogP3.41
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc2c(cc1OC)[C@H]1CN(C)CC[C@H]1N=C2c1cccc(-c2nnn(CC)n2)c1.
What is the InChIKey of (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?
The InChIKey is PXCZXOVQEWBYCQ-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-5-31-28-25(27-29-31)17-9-7-8-16(12-17)24-19-14-23(33-6-2)22(32-4)13-18(19)20-15-30(3)11-10-21(20)26-24/h7-9,12-14,20-21H,5-6,10-11,15H2,1-4H3/t20-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.56 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 20637975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).