tert-butyl (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H23N3O3 — CID 163258040

IUPACtert-butyl (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1c1ccc2c3c(ccnc13)NC2=O
InChIInChI=1S/C24H23N3O3/c1-24(2,3)30-23(29)27-13-15-7-5-4-6-14(15)12-19(27)16-8-9-17-20-18(26-22(17)28)10-11-25-21(16)20/h4-11,19H,12-13H2,1-3H3,(H,26,28)/t19-/m0/s1
InChIKeyLSXFHGADEAQFOH-IBGZPJMESA-N
MW401.47 g/mol
LogP4.84
Rot. Bonds1

About tert-butyl (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 163258040) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID163258040
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Nametert-butyl (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1c1ccc2c3c(ccnc13)NC2=O
InChIInChI=1S/C24H23N3O3/c1-24(2,3)30-23(29)27-13-15-7-5-4-6-14(15)12-19(27)16-8-9-17-20-18(26-22(17)28)10-11-25-21(16)20/h4-11,19H,12-13H2,1-3H3,(H,26,28)/t19-/m0/s1
InChIKeyLSXFHGADEAQFOH-IBGZPJMESA-N
XLogP4.84
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 170305249
tert-butyl 4-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)piperidine-1-carboxylate
CID 163257960
tert-butyl 3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 23570724
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158058747
2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 7145130
tert-butyl (3S)-3-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146324880
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
tert-butyl 7-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 142416957
tert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71062411
tert-butyl 3-(2-oxo-1H-benzo[cd]indol-5-yl)-1,3-diazinane-1-carboxylate
CID 167470506

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 163258040) is tert-butyl (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1c1ccc2c3c(ccnc13)NC2=O.
What is the InChIKey of tert-butyl (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LSXFHGADEAQFOH-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23N3O3/c1-24(2,3)30-23(29)27-13-15-7-5-4-6-14(15)12-19(27)16-8-9-17-20-18(26-22(17)28)10-11-25-21(16)20/h4-11,19H,12-13H2,1-3H3,(H,26,28)/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 4.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 163258040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).