propan-2-yl 5-amino-4-(2-chlorophenyl)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate

C25H30ClN3O2 — CID 71586425

IUPACpropan-2-yl 5-amino-4-(2-chlorophenyl)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)c2c(nc3c(c2N)CC(C)(C)CC3)N1
InChIInChI=1S/C25H30ClN3O2/c1-13(2)31-24(30)19-14(3)28-23-21(20(19)15-8-6-7-9-17(15)26)22(27)16-12-25(4,5)11-10-18(16)29-23/h6-9,13,20H,10-12H2,1-5H3,(H3,27,28,29)
InChIKeyNKSOLADTIRLMCA-UHFFFAOYSA-N
MW439.99 g/mol
LogP5.62
Rot. Bonds3

About propan-2-yl 5-amino-4-(2-chlorophenyl)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate

propan-2-yl 5-amino-4-(2-chlorophenyl)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate (PubChem CID 71586425) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is propan-2-yl 5-amino-4-(2-chlorophenyl)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-amino-4-(2-chlorophenyl)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate
PubChem CID71586425
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC Namepropan-2-yl 5-amino-4-(2-chlorophenyl)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)c2c(nc3c(c2N)CC(C)(C)CC3)N1
InChIInChI=1S/C25H30ClN3O2/c1-13(2)31-24(30)19-14(3)28-23-21(20(19)15-8-6-7-9-17(15)26)22(27)16-12-25(4,5)11-10-18(16)29-23/h6-9,13,20H,10-12H2,1-5H3,(H3,27,28,29)
InChIKeyNKSOLADTIRLMCA-UHFFFAOYSA-N
XLogP5.62
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.99
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropen-1-ylmethyl 4-(2-butan-2-ylphenyl)-5-(ethylamino)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate
CID 137483428
propan-2-yl 2-amino-7-methyl-5-(2-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135464272
propan-2-yl 4-(2-chlorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3670987
5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 92857308
ethyl (4S)-5-amino-4-(3-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate
CID 93030847
5-O-(1-cyanoethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923856
propan-2-yl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1097459
propan-2-yl 4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3305169
propan-2-yl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51399111
CID 159763648
CID 159763648
propan-2-yl (4S,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989718
propan-2-yl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135937000

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-amino-4-(2-chlorophenyl)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate?
The IUPAC name of propan-2-yl 5-amino-4-(2-chlorophenyl)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate (CID 71586425) is propan-2-yl 5-amino-4-(2-chlorophenyl)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-amino-4-(2-chlorophenyl)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 5-amino-4-(2-chlorophenyl)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)c2c(nc3c(c2N)CC(C)(C)CC3)N1.
What is the InChIKey of propan-2-yl 5-amino-4-(2-chlorophenyl)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate?
The InChIKey is NKSOLADTIRLMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-13(2)31-24(30)19-14(3)28-23-21(20(19)15-8-6-7-9-17(15)26)22(27)16-12-25(4,5)11-10-18(16)29-23/h6-9,13,20H,10-12H2,1-5H3,(H3,27,28,29).
What are the key properties of propan-2-yl 5-amino-4-(2-chlorophenyl)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate?
propan-2-yl 5-amino-4-(2-chlorophenyl)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate has a molecular weight of 439.99 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-amino-4-(2-chlorophenyl)-2,7,7-trimethyl-4,6,8,9-tetrahydro-1H-benzo[b][1,8]naphthyridine-3-carboxylate is sourced from PubChem (CID 71586425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).