isoquinolin-1-amine;N-isoquinolin-1-yl-1-phenylcyclohexane-1-carboxamide;oxolane;1-phenylcyclohexane-1-carboxylic acid;N-[(1-phenylcyclohexyl)methyl]isoquinolin-1-amine

C70H78N6O4 — CID 159643181

IUPACisoquinolin-1-amine;N-isoquinolin-1-yl-1-phenylcyclohexane-1-carboxamide;oxolane;1-phenylcyclohexane-1-carboxylic acid;N-[(1-phenylcyclohexyl)methyl]isoquinolin-1-amine
SMILESC1CCOC1.Nc1nccc2ccccc12.O=C(Nc1nccc2ccccc12)C1(c2ccccc2)CCCCC1.O=C(O)C1(c2ccccc2)CCCCC1.c1ccc(C2(CNc3nccc4ccccc34)CCCCC2)cc1
InChIInChI=1S/C22H22N2O.C22H24N2.C13H16O2.C9H8N2.C4H8O/c25-21(24-20-19-12-6-5-9-17(19)13-16-23-20)22(14-7-2-8-15-22)18-10-3-1-4-11-18;1-3-10-19(11-4-1)22(14-7-2-8-15-22)17-24-21-20-12-6-5-9-18(20)13-16-23-21;14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11;10-9-8-4-2-1-3-7(8)5-6-11-9;1-2-4-5-3-1/h1,3-6,9-13,16H,2,7-8,14-15H2,(H,23,24,25);1,3-6,9-13,16H,2,7-8,14-15,17H2,(H,23,24);1,3-4,7-8H,2,5-6,9-10H2,(H,14,15);1-6H,(H2,10,11);1-4H2
InChIKeyMQPSWBJIBQJGOO-UHFFFAOYSA-N
MW1067.43 g/mol
LogP16.21
Rot. Bonds9

About isoquinolin-1-amine;N-isoquinolin-1-yl-1-phenylcyclohexane-1-carboxamide;oxolane;1-phenylcyclohexane-1-carboxylic acid;N-[(1-phenylcyclohexyl)methyl]isoquinolin-1-amine

isoquinolin-1-amine;N-isoquinolin-1-yl-1-phenylcyclohexane-1-carboxamide;oxolane;1-phenylcyclohexane-1-carboxylic acid;N-[(1-phenylcyclohexyl)methyl]isoquinolin-1-amine (PubChem CID 159643181) has the molecular formula C70H78N6O4 and a molecular weight of 1067.43 g/mol. Its IUPAC name is isoquinolin-1-amine;N-isoquinolin-1-yl-1-phenylcyclohexane-1-carboxamide;oxolane;1-phenylcyclohexane-1-carboxylic acid;N-[(1-phenylcyclohexyl)methyl]isoquinolin-1-amine.

Molecular Properties

Compound Nameisoquinolin-1-amine;N-isoquinolin-1-yl-1-phenylcyclohexane-1-carboxamide;oxolane;1-phenylcyclohexane-1-carboxylic acid;N-[(1-phenylcyclohexyl)methyl]isoquinolin-1-amine
PubChem CID159643181
Molecular FormulaC70H78N6O4
Molecular Weight1067.43 g/mol
Exact Mass1066.61
IUPAC Nameisoquinolin-1-amine;N-isoquinolin-1-yl-1-phenylcyclohexane-1-carboxamide;oxolane;1-phenylcyclohexane-1-carboxylic acid;N-[(1-phenylcyclohexyl)methyl]isoquinolin-1-amine
SMILESC1CCOC1.Nc1nccc2ccccc12.O=C(Nc1nccc2ccccc12)C1(c2ccccc2)CCCCC1.O=C(O)C1(c2ccccc2)CCCCC1.c1ccc(C2(CNc3nccc4ccccc34)CCCCC2)cc1
InChIInChI=1S/C22H22N2O.C22H24N2.C13H16O2.C9H8N2.C4H8O/c25-21(24-20-19-12-6-5-9-17(19)13-16-23-20)22(14-7-2-8-15-22)18-10-3-1-4-11-18;1-3-10-19(11-4-1)22(14-7-2-8-15-22)17-24-21-20-12-6-5-9-18(20)13-16-23-21;14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11;10-9-8-4-2-1-3-7(8)5-6-11-9;1-2-4-5-3-1/h1,3-6,9-13,16H,2,7-8,14-15H2,(H,23,24,25);1,3-6,9-13,16H,2,7-8,14-15,17H2,(H,23,24);1,3-4,7-8H,2,5-6,9-10H2,(H,14,15);1-6H,(H2,10,11);1-4H2
InChIKeyMQPSWBJIBQJGOO-UHFFFAOYSA-N
XLogP16.21
TPSA152.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.43
LogP ≤ 516.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-amine;N-isoquinolin-1-yl-1-phenylcyclohexane-1-carboxamide;oxolane;1-phenylcyclohexane-1-carboxylic acid;N-[(1-phenylcyclohexyl)methyl]isoquinolin-1-amine?
The IUPAC name of isoquinolin-1-amine;N-isoquinolin-1-yl-1-phenylcyclohexane-1-carboxamide;oxolane;1-phenylcyclohexane-1-carboxylic acid;N-[(1-phenylcyclohexyl)methyl]isoquinolin-1-amine (CID 159643181) is isoquinolin-1-amine;N-isoquinolin-1-yl-1-phenylcyclohexane-1-carboxamide;oxolane;1-phenylcyclohexane-1-carboxylic acid;N-[(1-phenylcyclohexyl)methyl]isoquinolin-1-amine.
What is the SMILES notation for isoquinolin-1-amine;N-isoquinolin-1-yl-1-phenylcyclohexane-1-carboxamide;oxolane;1-phenylcyclohexane-1-carboxylic acid;N-[(1-phenylcyclohexyl)methyl]isoquinolin-1-amine?
The canonical SMILES for isoquinolin-1-amine;N-isoquinolin-1-yl-1-phenylcyclohexane-1-carboxamide;oxolane;1-phenylcyclohexane-1-carboxylic acid;N-[(1-phenylcyclohexyl)methyl]isoquinolin-1-amine is C1CCOC1.Nc1nccc2ccccc12.O=C(Nc1nccc2ccccc12)C1(c2ccccc2)CCCCC1.O=C(O)C1(c2ccccc2)CCCCC1.c1ccc(C2(CNc3nccc4ccccc34)CCCCC2)cc1.
What is the InChIKey of isoquinolin-1-amine;N-isoquinolin-1-yl-1-phenylcyclohexane-1-carboxamide;oxolane;1-phenylcyclohexane-1-carboxylic acid;N-[(1-phenylcyclohexyl)methyl]isoquinolin-1-amine?
The InChIKey is MQPSWBJIBQJGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O.C22H24N2.C13H16O2.C9H8N2.C4H8O/c25-21(24-20-19-12-6-5-9-17(19)13-16-23-20)22(14-7-2-8-15-22)18-10-3-1-4-11-18;1-3-10-19(11-4-1)22(14-7-2-8-15-22)17-24-21-20-12-6-5-9-18(20)13-16-23-21;14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11;10-9-8-4-2-1-3-7(8)5-6-11-9;1-2-4-5-3-1/h1,3-6,9-13,16H,2,7-8,14-15H2,(H,23,24,25);1,3-6,9-13,16H,2,7-8,14-15,17H2,(H,23,24);1,3-4,7-8H,2,5-6,9-10H2,(H,14,15);1-6H,(H2,10,11);1-4H2.
What are the key properties of isoquinolin-1-amine;N-isoquinolin-1-yl-1-phenylcyclohexane-1-carboxamide;oxolane;1-phenylcyclohexane-1-carboxylic acid;N-[(1-phenylcyclohexyl)methyl]isoquinolin-1-amine?
isoquinolin-1-amine;N-isoquinolin-1-yl-1-phenylcyclohexane-1-carboxamide;oxolane;1-phenylcyclohexane-1-carboxylic acid;N-[(1-phenylcyclohexyl)methyl]isoquinolin-1-amine has a molecular weight of 1067.43 g/mol, XLogP of 16.21, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-amine;N-isoquinolin-1-yl-1-phenylcyclohexane-1-carboxamide;oxolane;1-phenylcyclohexane-1-carboxylic acid;N-[(1-phenylcyclohexyl)methyl]isoquinolin-1-amine is sourced from PubChem (CID 159643181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).