benzyl 6-fluoro-1-methyl-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C28H28FN7O3 — CID 135388394

IUPACbenzyl 6-fluoro-1-methyl-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1c2cc(C(=O)Nc3cccc(-c4nnnn4C(C)C)n3)c(F)cc2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C28H28FN7O3/c1-17(2)36-26(32-33-34-36)24-10-7-11-25(30-24)31-27(37)22-15-21-18(3)35(13-12-20(21)14-23(22)29)28(38)39-16-19-8-5-4-6-9-19/h4-11,14-15,17-18H,12-13,16H2,1-3H3,(H,30,31,37)
InChIKeyLWLNUSPMCKSDSE-UHFFFAOYSA-N
MW529.58 g/mol
LogP4.96
Rot. Bonds6

About benzyl 6-fluoro-1-methyl-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 6-fluoro-1-methyl-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 135388394) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is benzyl 6-fluoro-1-methyl-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-fluoro-1-methyl-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID135388394
Molecular FormulaC28H28FN7O3
Molecular Weight529.58 g/mol
Exact Mass529.22
IUPAC Namebenzyl 6-fluoro-1-methyl-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1c2cc(C(=O)Nc3cccc(-c4nnnn4C(C)C)n3)c(F)cc2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C28H28FN7O3/c1-17(2)36-26(32-33-34-36)24-10-7-11-25(30-24)31-27(37)22-15-21-18(3)35(13-12-20(21)14-23(22)29)28(38)39-16-19-8-5-4-6-9-19/h4-11,14-15,17-18H,12-13,16H2,1-3H3,(H,30,31,37)
InChIKeyLWLNUSPMCKSDSE-UHFFFAOYSA-N
XLogP4.96
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 6-fluoro-1-methyl-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

benzyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146564784
6-ethylsulfonyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
CID 157296522
2,2,2-trifluoroethyl 7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142483938
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]benzamide
CID 135376044
N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157867
N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 146604709
6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride
CID 146564819
propan-2-yl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155157540
6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157405
2-fluoro-5-[(2-phenylacetyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid
CID 146345590
2-(1-cyclopropylimidazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 146604662

Frequently Asked Questions

What is the IUPAC name of benzyl 6-fluoro-1-methyl-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 6-fluoro-1-methyl-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 135388394) is benzyl 6-fluoro-1-methyl-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 6-fluoro-1-methyl-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 6-fluoro-1-methyl-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1c2cc(C(=O)Nc3cccc(-c4nnnn4C(C)C)n3)c(F)cc2CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-fluoro-1-methyl-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LWLNUSPMCKSDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-17(2)36-26(32-33-34-36)24-10-7-11-25(30-24)31-27(37)22-15-21-18(3)35(13-12-20(21)14-23(22)29)28(38)39-16-19-8-5-4-6-9-19/h4-11,14-15,17-18H,12-13,16H2,1-3H3,(H,30,31,37).
What are the key properties of benzyl 6-fluoro-1-methyl-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 6-fluoro-1-methyl-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 529.58 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-fluoro-1-methyl-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 135388394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).