cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline

C112H174N14 — CID 162034088

IUPACcinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCCC2.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1cnc2c(c1)CCCC2.c1cnc2ncccc2c1
InChIInChI=1S/C9H11N.C9H7N.C9H11N.C9H7N.5C8H6N2.18C2H6/c2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;18*1-2/h3,5,7H,1-2,4,6H2;1-7H;5-7H,1-4H2;1-7H;5*1-6H;18*1-2H3
InChIKeyYWKKRLKMPBIEND-UHFFFAOYSA-N
MW1716.72 g/mol
LogP35.01
Rot. Bonds

About cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline

cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline (PubChem CID 162034088) has the molecular formula C112H174N14 and a molecular weight of 1716.72 g/mol. Its IUPAC name is cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Namecinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
PubChem CID162034088
Molecular FormulaC112H174N14
Molecular Weight1716.72 g/mol
Exact Mass1715.40
IUPAC Namecinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCCC2.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1cnc2c(c1)CCCC2.c1cnc2ncccc2c1
InChIInChI=1S/C9H11N.C9H7N.C9H11N.C9H7N.5C8H6N2.18C2H6/c2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;18*1-2/h3,5,7H,1-2,4,6H2;1-7H;5-7H,1-4H2;1-7H;5*1-6H;18*1-2H3
InChIKeyYWKKRLKMPBIEND-UHFFFAOYSA-N
XLogP35.01
TPSA180.46 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001716.72
LogP ≤ 535.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
The IUPAC name of cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline (CID 162034088) is cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
The canonical SMILES for cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCCC2.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1cnc2c(c1)CCCC2.c1cnc2ncccc2c1.
What is the InChIKey of cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
The InChIKey is YWKKRLKMPBIEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C9H7N.C9H11N.C9H7N.5C8H6N2.18C2H6/c2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;18*1-2/h3,5,7H,1-2,4,6H2;1-7H;5-7H,1-4H2;1-7H;5*1-6H;18*1-2H3.
What are the key properties of cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline has a molecular weight of 1716.72 g/mol, XLogP of 35.01, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 162034088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).