(1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;N,N-dimethylcyclohexanamine;N,N-dimethylpyridin-4-amine;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;pyridine;trans-(1S,2S)-1-N,1-N,2-N,2-N-tetramethylcyclohexane-1,2-diamine

C69H124N16 — CID 158113685

IUPAC(1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;N,N-dimethylcyclohexanamine;N,N-dimethylpyridin-4-amine;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;pyridine;trans-(1S,2S)-1-N,1-N,2-N,2-N-tetramethylcyclohexane-1,2-diamine
SMILESC1CCC2=NCCCN2CC1.C1CCN2C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1.C1CN=C2NCCCN2C1.CN(C)C1CCCCC1.CN(C)[C@H]1CCCC[C@@H]1N(C)C.CN(C)c1ccncc1.CN1CCCN2CCCN=C12.c1ccncc1
InChIInChI=1S/C15H26N2.C10H22N2.C9H16N2.C8H15N3.C8H17N.C7H13N3.C7H10N2.C5H5N/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;1-11(2)9-7-5-6-8-10(9)12(3)4;1-2-5-9-10-6-4-8-11(9)7-3-1;1-10-5-3-7-11-6-2-4-9-8(10)11;1-9(2)8-6-4-3-5-7-8;1-3-8-7-9-4-2-6-10(7)5-1;1-9(2)7-3-5-8-6-4-7;1-2-4-6-5-3-1/h12-15H,1-11H2;9-10H,5-8H2,1-4H3;1-8H2;2-7H2,1H3;8H,3-7H2,1-2H3;1-6H2,(H,8,9);3-6H,1-2H3;1-5H/t12-,13-,14-,15+;9-,10-;;;;;;/m10....../s1
InChIKeyFQSZOAXSYZQGLG-MGWFCPFUSA-N
MW1177.86 g/mol
LogP9.97
Rot. Bonds4

About (1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;N,N-dimethylcyclohexanamine;N,N-dimethylpyridin-4-amine;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;pyridine;trans-(1S,2S)-1-N,1-N,2-N,2-N-tetramethylcyclohexane-1,2-diamine

(1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;N,N-dimethylcyclohexanamine;N,N-dimethylpyridin-4-amine;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;pyridine;trans-(1S,2S)-1-N,1-N,2-N,2-N-tetramethylcyclohexane-1,2-diamine (PubChem CID 158113685) has the molecular formula C69H124N16 and a molecular weight of 1177.86 g/mol. Its IUPAC name is (1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;N,N-dimethylcyclohexanamine;N,N-dimethylpyridin-4-amine;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;pyridine;trans-(1S,2S)-1-N,1-N,2-N,2-N-tetramethylcyclohexane-1,2-diamine.

Molecular Properties

Compound Name(1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;N,N-dimethylcyclohexanamine;N,N-dimethylpyridin-4-amine;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;pyridine;trans-(1S,2S)-1-N,1-N,2-N,2-N-tetramethylcyclohexane-1,2-diamine
PubChem CID158113685
Molecular FormulaC69H124N16
Molecular Weight1177.86 g/mol
Exact Mass1177.02
IUPAC Name(1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;N,N-dimethylcyclohexanamine;N,N-dimethylpyridin-4-amine;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;pyridine;trans-(1S,2S)-1-N,1-N,2-N,2-N-tetramethylcyclohexane-1,2-diamine
SMILESC1CCC2=NCCCN2CC1.C1CCN2C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1.C1CN=C2NCCCN2C1.CN(C)C1CCCCC1.CN(C)[C@H]1CCCC[C@@H]1N(C)C.CN(C)c1ccncc1.CN1CCCN2CCCN=C12.c1ccncc1
InChIInChI=1S/C15H26N2.C10H22N2.C9H16N2.C8H15N3.C8H17N.C7H13N3.C7H10N2.C5H5N/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;1-11(2)9-7-5-6-8-10(9)12(3)4;1-2-5-9-10-6-4-8-11(9)7-3-1;1-10-5-3-7-11-6-2-4-9-8(10)11;1-9(2)8-6-4-3-5-7-8;1-3-8-7-9-4-2-6-10(7)5-1;1-9(2)7-3-5-8-6-4-7;1-2-4-6-5-3-1/h12-15H,1-11H2;9-10H,5-8H2,1-4H3;1-8H2;2-7H2,1H3;8H,3-7H2,1-2H3;1-6H2,(H,8,9);3-6H,1-2H3;1-5H/t12-,13-,14-,15+;9-,10-;;;;;;/m10....../s1
InChIKeyFQSZOAXSYZQGLG-MGWFCPFUSA-N
XLogP9.97
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.86
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze (1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;N,N-dimethylcyclohexanamine;N,N-dimethylpyridin-4-amine;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;pyridine;trans-(1S,2S)-1-N,1-N,2-N,2-N-tetramethylcyclohexane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;N,N-dimethylcyclohexanamine;N,N-dimethylpyridin-4-amine;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;pyridine;trans-(1S,2S)-1-N,1-N,2-N,2-N-tetramethylcyclohexane-1,2-diamine?
The IUPAC name of (1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;N,N-dimethylcyclohexanamine;N,N-dimethylpyridin-4-amine;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;pyridine;trans-(1S,2S)-1-N,1-N,2-N,2-N-tetramethylcyclohexane-1,2-diamine (CID 158113685) is (1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;N,N-dimethylcyclohexanamine;N,N-dimethylpyridin-4-amine;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;pyridine;trans-(1S,2S)-1-N,1-N,2-N,2-N-tetramethylcyclohexane-1,2-diamine.
What is the SMILES notation for (1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;N,N-dimethylcyclohexanamine;N,N-dimethylpyridin-4-amine;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;pyridine;trans-(1S,2S)-1-N,1-N,2-N,2-N-tetramethylcyclohexane-1,2-diamine?
The canonical SMILES for (1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;N,N-dimethylcyclohexanamine;N,N-dimethylpyridin-4-amine;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;pyridine;trans-(1S,2S)-1-N,1-N,2-N,2-N-tetramethylcyclohexane-1,2-diamine is C1CCC2=NCCCN2CC1.C1CCN2C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1.C1CN=C2NCCCN2C1.CN(C)C1CCCCC1.CN(C)[C@H]1CCCC[C@@H]1N(C)C.CN(C)c1ccncc1.CN1CCCN2CCCN=C12.c1ccncc1.
What is the InChIKey of (1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;N,N-dimethylcyclohexanamine;N,N-dimethylpyridin-4-amine;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;pyridine;trans-(1S,2S)-1-N,1-N,2-N,2-N-tetramethylcyclohexane-1,2-diamine?
The InChIKey is FQSZOAXSYZQGLG-MGWFCPFUSA-N. The full InChI is InChI=1S/C15H26N2.C10H22N2.C9H16N2.C8H15N3.C8H17N.C7H13N3.C7H10N2.C5H5N/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;1-11(2)9-7-5-6-8-10(9)12(3)4;1-2-5-9-10-6-4-8-11(9)7-3-1;1-10-5-3-7-11-6-2-4-9-8(10)11;1-9(2)8-6-4-3-5-7-8;1-3-8-7-9-4-2-6-10(7)5-1;1-9(2)7-3-5-8-6-4-7;1-2-4-6-5-3-1/h12-15H,1-11H2;9-10H,5-8H2,1-4H3;1-8H2;2-7H2,1H3;8H,3-7H2,1-2H3;1-6H2,(H,8,9);3-6H,1-2H3;1-5H/t12-,13-,14-,15+;9-,10-;;;;;;/m10....../s1.
What are the key properties of (1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;N,N-dimethylcyclohexanamine;N,N-dimethylpyridin-4-amine;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;pyridine;trans-(1S,2S)-1-N,1-N,2-N,2-N-tetramethylcyclohexane-1,2-diamine?
(1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;N,N-dimethylcyclohexanamine;N,N-dimethylpyridin-4-amine;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;pyridine;trans-(1S,2S)-1-N,1-N,2-N,2-N-tetramethylcyclohexane-1,2-diamine has a molecular weight of 1177.86 g/mol, XLogP of 9.97, 4 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;N,N-dimethylcyclohexanamine;N,N-dimethylpyridin-4-amine;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;pyridine;trans-(1S,2S)-1-N,1-N,2-N,2-N-tetramethylcyclohexane-1,2-diamine is sourced from PubChem (CID 158113685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).