3-chloro-7-propan-2-ylisoquinoline;3-methyl-5-propan-2-yl-2H-indazole;5-methyl-2-propan-2-yl-1H-indene;8-propan-2-yl-[1]benzofuro[3,2-c]pyridine;7-propan-2-yl-4H-imidazo[2,1-c][1,4]benzoxazine;7-propan-2-ylisoquinoline

C75H82ClN7O2 — CID 158358161

IUPAC3-chloro-7-propan-2-ylisoquinoline;3-methyl-5-propan-2-yl-2H-indazole;5-methyl-2-propan-2-yl-1H-indene;8-propan-2-yl-[1]benzofuro[3,2-c]pyridine;7-propan-2-yl-4H-imidazo[2,1-c][1,4]benzoxazine;7-propan-2-ylisoquinoline
SMILESCC(C)c1ccc2c(c1)OCc1nccn1-2.CC(C)c1ccc2cc(Cl)ncc2c1.CC(C)c1ccc2ccncc2c1.CC(C)c1ccc2oc3ccncc3c2c1.Cc1[nH]nc2ccc(C(C)C)cc12.Cc1ccc2c(c1)C=C(C(C)C)C2
InChIInChI=1S/C14H13NO.C13H14N2O.C13H16.C12H12ClN.C12H13N.C11H14N2/c1-9(2)10-3-4-13-11(7-10)12-8-15-6-5-14(12)16-13;1-9(2)10-3-4-11-12(7-10)16-8-13-14-5-6-15(11)13;1-9(2)12-7-11-5-4-10(3)6-13(11)8-12;1-8(2)9-3-4-10-6-12(13)14-7-11(10)5-9;1-9(2)11-4-3-10-5-6-13-8-12(10)7-11;1-7(2)9-4-5-11-10(6-9)8(3)12-13-11/h3-9H,1-2H3;3-7,9H,8H2,1-2H3;4-6,8-9H,7H2,1-3H3;3-8H,1-2H3;3-9H,1-2H3;4-7H,1-3H3,(H,12,13)
InChIKeyGTDFJYVUFVTHNZ-UHFFFAOYSA-N
MW1148.98 g/mol
LogP20.95
Rot. Bonds6

About 3-chloro-7-propan-2-ylisoquinoline;3-methyl-5-propan-2-yl-2H-indazole;5-methyl-2-propan-2-yl-1H-indene;8-propan-2-yl-[1]benzofuro[3,2-c]pyridine;7-propan-2-yl-4H-imidazo[2,1-c][1,4]benzoxazine;7-propan-2-ylisoquinoline

3-chloro-7-propan-2-ylisoquinoline;3-methyl-5-propan-2-yl-2H-indazole;5-methyl-2-propan-2-yl-1H-indene;8-propan-2-yl-[1]benzofuro[3,2-c]pyridine;7-propan-2-yl-4H-imidazo[2,1-c][1,4]benzoxazine;7-propan-2-ylisoquinoline (PubChem CID 158358161) has the molecular formula C75H82ClN7O2 and a molecular weight of 1148.98 g/mol. Its IUPAC name is 3-chloro-7-propan-2-ylisoquinoline;3-methyl-5-propan-2-yl-2H-indazole;5-methyl-2-propan-2-yl-1H-indene;8-propan-2-yl-[1]benzofuro[3,2-c]pyridine;7-propan-2-yl-4H-imidazo[2,1-c][1,4]benzoxazine;7-propan-2-ylisoquinoline.

Molecular Properties

Compound Name3-chloro-7-propan-2-ylisoquinoline;3-methyl-5-propan-2-yl-2H-indazole;5-methyl-2-propan-2-yl-1H-indene;8-propan-2-yl-[1]benzofuro[3,2-c]pyridine;7-propan-2-yl-4H-imidazo[2,1-c][1,4]benzoxazine;7-propan-2-ylisoquinoline
PubChem CID158358161
Molecular FormulaC75H82ClN7O2
Molecular Weight1148.98 g/mol
Exact Mass1147.62
IUPAC Name3-chloro-7-propan-2-ylisoquinoline;3-methyl-5-propan-2-yl-2H-indazole;5-methyl-2-propan-2-yl-1H-indene;8-propan-2-yl-[1]benzofuro[3,2-c]pyridine;7-propan-2-yl-4H-imidazo[2,1-c][1,4]benzoxazine;7-propan-2-ylisoquinoline
SMILESCC(C)c1ccc2c(c1)OCc1nccn1-2.CC(C)c1ccc2cc(Cl)ncc2c1.CC(C)c1ccc2ccncc2c1.CC(C)c1ccc2oc3ccncc3c2c1.Cc1[nH]nc2ccc(C(C)C)cc12.Cc1ccc2c(c1)C=C(C(C)C)C2
InChIInChI=1S/C14H13NO.C13H14N2O.C13H16.C12H12ClN.C12H13N.C11H14N2/c1-9(2)10-3-4-13-11(7-10)12-8-15-6-5-14(12)16-13;1-9(2)10-3-4-11-12(7-10)16-8-13-14-5-6-15(11)13;1-9(2)12-7-11-5-4-10(3)6-13(11)8-12;1-8(2)9-3-4-10-6-12(13)14-7-11(10)5-9;1-9(2)11-4-3-10-5-6-13-8-12(10)7-11;1-7(2)9-4-5-11-10(6-9)8(3)12-13-11/h3-9H,1-2H3;3-7,9H,8H2,1-2H3;4-6,8-9H,7H2,1-3H3;3-8H,1-2H3;3-9H,1-2H3;4-7H,1-3H3,(H,12,13)
InChIKeyGTDFJYVUFVTHNZ-UHFFFAOYSA-N
XLogP20.95
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001148.98
LogP ≤ 520.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-propan-2-ylisoquinoline;3-methyl-5-propan-2-yl-2H-indazole;5-methyl-2-propan-2-yl-1H-indene;8-propan-2-yl-[1]benzofuro[3,2-c]pyridine;7-propan-2-yl-4H-imidazo[2,1-c][1,4]benzoxazine;7-propan-2-ylisoquinoline?
The IUPAC name of 3-chloro-7-propan-2-ylisoquinoline;3-methyl-5-propan-2-yl-2H-indazole;5-methyl-2-propan-2-yl-1H-indene;8-propan-2-yl-[1]benzofuro[3,2-c]pyridine;7-propan-2-yl-4H-imidazo[2,1-c][1,4]benzoxazine;7-propan-2-ylisoquinoline (CID 158358161) is 3-chloro-7-propan-2-ylisoquinoline;3-methyl-5-propan-2-yl-2H-indazole;5-methyl-2-propan-2-yl-1H-indene;8-propan-2-yl-[1]benzofuro[3,2-c]pyridine;7-propan-2-yl-4H-imidazo[2,1-c][1,4]benzoxazine;7-propan-2-ylisoquinoline.
What is the SMILES notation for 3-chloro-7-propan-2-ylisoquinoline;3-methyl-5-propan-2-yl-2H-indazole;5-methyl-2-propan-2-yl-1H-indene;8-propan-2-yl-[1]benzofuro[3,2-c]pyridine;7-propan-2-yl-4H-imidazo[2,1-c][1,4]benzoxazine;7-propan-2-ylisoquinoline?
The canonical SMILES for 3-chloro-7-propan-2-ylisoquinoline;3-methyl-5-propan-2-yl-2H-indazole;5-methyl-2-propan-2-yl-1H-indene;8-propan-2-yl-[1]benzofuro[3,2-c]pyridine;7-propan-2-yl-4H-imidazo[2,1-c][1,4]benzoxazine;7-propan-2-ylisoquinoline is CC(C)c1ccc2c(c1)OCc1nccn1-2.CC(C)c1ccc2cc(Cl)ncc2c1.CC(C)c1ccc2ccncc2c1.CC(C)c1ccc2oc3ccncc3c2c1.Cc1[nH]nc2ccc(C(C)C)cc12.Cc1ccc2c(c1)C=C(C(C)C)C2.
What is the InChIKey of 3-chloro-7-propan-2-ylisoquinoline;3-methyl-5-propan-2-yl-2H-indazole;5-methyl-2-propan-2-yl-1H-indene;8-propan-2-yl-[1]benzofuro[3,2-c]pyridine;7-propan-2-yl-4H-imidazo[2,1-c][1,4]benzoxazine;7-propan-2-ylisoquinoline?
The InChIKey is GTDFJYVUFVTHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO.C13H14N2O.C13H16.C12H12ClN.C12H13N.C11H14N2/c1-9(2)10-3-4-13-11(7-10)12-8-15-6-5-14(12)16-13;1-9(2)10-3-4-11-12(7-10)16-8-13-14-5-6-15(11)13;1-9(2)12-7-11-5-4-10(3)6-13(11)8-12;1-8(2)9-3-4-10-6-12(13)14-7-11(10)5-9;1-9(2)11-4-3-10-5-6-13-8-12(10)7-11;1-7(2)9-4-5-11-10(6-9)8(3)12-13-11/h3-9H,1-2H3;3-7,9H,8H2,1-2H3;4-6,8-9H,7H2,1-3H3;3-8H,1-2H3;3-9H,1-2H3;4-7H,1-3H3,(H,12,13).
What are the key properties of 3-chloro-7-propan-2-ylisoquinoline;3-methyl-5-propan-2-yl-2H-indazole;5-methyl-2-propan-2-yl-1H-indene;8-propan-2-yl-[1]benzofuro[3,2-c]pyridine;7-propan-2-yl-4H-imidazo[2,1-c][1,4]benzoxazine;7-propan-2-ylisoquinoline?
3-chloro-7-propan-2-ylisoquinoline;3-methyl-5-propan-2-yl-2H-indazole;5-methyl-2-propan-2-yl-1H-indene;8-propan-2-yl-[1]benzofuro[3,2-c]pyridine;7-propan-2-yl-4H-imidazo[2,1-c][1,4]benzoxazine;7-propan-2-ylisoquinoline has a molecular weight of 1148.98 g/mol, XLogP of 20.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-propan-2-ylisoquinoline;3-methyl-5-propan-2-yl-2H-indazole;5-methyl-2-propan-2-yl-1H-indene;8-propan-2-yl-[1]benzofuro[3,2-c]pyridine;7-propan-2-yl-4H-imidazo[2,1-c][1,4]benzoxazine;7-propan-2-ylisoquinoline is sourced from PubChem (CID 158358161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).