N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]formamide

C22H25N3O3 — CID 86733651

IUPACN-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]formamide
SMILESCOc1cc2c(cc1OC)[C@@H]1CN(C)CC[C@@H]1N=C2c1ccc(NC=O)cc1
InChIInChI=1S/C22H25N3O3/c1-25-9-8-19-18(12-25)16-10-20(27-2)21(28-3)11-17(16)22(24-19)14-4-6-15(7-5-14)23-13-26/h4-7,10-11,13,18-19H,8-9,12H2,1-3H3,(H,23,26)/t18-,19-/m0/s1
InChIKeyYOZICXFKCGQOOL-OALUTQOASA-N
MW379.46 g/mol
LogP2.91
Rot. Bonds5

About N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]formamide

N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]formamide (PubChem CID 86733651) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]formamide.

Molecular Properties

Compound NameN-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]formamide
PubChem CID86733651
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]formamide
SMILESCOc1cc2c(cc1OC)[C@@H]1CN(C)CC[C@@H]1N=C2c1ccc(NC=O)cc1
InChIInChI=1S/C22H25N3O3/c1-25-9-8-19-18(12-25)16-10-20(27-2)21(28-3)11-17(16)22(24-19)14-4-6-15(7-5-14)23-13-26/h4-7,10-11,13,18-19H,8-9,12H2,1-3H3,(H,23,26)/t18-,19-/m0/s1
InChIKeyYOZICXFKCGQOOL-OALUTQOASA-N
XLogP2.91
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]formamide with MolForge

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Related Compounds

4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]aniline
CID 86733645
bis((Z)-but-2-enedioic acid);N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide
CID 69049526
N-[5-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-2-methylphenyl]-4-methylbenzenesulfonamide
CID 131718664
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,N-di(propan-2-yl)benzamide;hydrochloride
CID 69346705
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-(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
8,9-dimethoxy-6-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine;hydrochloride
CID 22132464
4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)aniline
CID 18738599
[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
(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
N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-ethylcyclohepta-1,3,5-triene-1-sulfonamide
CID 142801517

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]formamide?
The IUPAC name of N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]formamide (CID 86733651) is N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]formamide.
What is the SMILES notation for N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]formamide?
The canonical SMILES for N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]formamide is COc1cc2c(cc1OC)[C@@H]1CN(C)CC[C@@H]1N=C2c1ccc(NC=O)cc1.
What is the InChIKey of N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]formamide?
The InChIKey is YOZICXFKCGQOOL-OALUTQOASA-N. The full InChI is InChI=1S/C22H25N3O3/c1-25-9-8-19-18(12-25)16-10-20(27-2)21(28-3)11-17(16)22(24-19)14-4-6-15(7-5-14)23-13-26/h4-7,10-11,13,18-19H,8-9,12H2,1-3H3,(H,23,26)/t18-,19-/m0/s1.
What are the key properties of N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]formamide?
N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]formamide has a molecular weight of 379.46 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]formamide is sourced from PubChem (CID 86733651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).