4-(2,6-dimethyl-9-prop-1-en-2-yl-4-tetracyclo[7.6.1.01,12.02,7]hexadeca-4,6,10-trienyl)-13-(2-hydroxypropylamino)-2-methyl-3-azatetracyclo[7.7.0.02,7.011,16]hexadecan-14-ol

C40H60N2O2 — CID 163103222

IUPAC4-(2,6-dimethyl-9-prop-1-en-2-yl-4-tetracyclo[7.6.1.01,12.02,7]hexadeca-4,6,10-trienyl)-13-(2-hydroxypropylamino)-2-methyl-3-azatetracyclo[7.7.0.02,7.011,16]hexadecan-14-ol
SMILESC=C(C)C12C=CC3CCCC3(C1)C1(C)CC(C3CCC4CC5CC6CC(NCC(C)O)C(O)CC6C5C4(C)N3)=CC(C)=C1C2
InChIInChI=1S/C40H60N2O2/c1-23(2)39-13-11-29-8-7-12-40(29,22-39)37(5)19-28(14-24(3)32(37)20-39)33-10-9-30-16-27-15-26-17-34(41-21-25(4)43)35(44)18-31(26)36(27)38(30,6)42-33/h11,13-14,25-27,29-31,33-36,41-44H,1,7-10,12,15-22H2,2-6H3
InChIKeyXPRQRRNPISYOGJ-UHFFFAOYSA-N
MW600.93 g/mol
LogP7.24
Rot. Bonds5

About 4-(2,6-dimethyl-9-prop-1-en-2-yl-4-tetracyclo[7.6.1.01,12.02,7]hexadeca-4,6,10-trienyl)-13-(2-hydroxypropylamino)-2-methyl-3-azatetracyclo[7.7.0.02,7.011,16]hexadecan-14-ol

4-(2,6-dimethyl-9-prop-1-en-2-yl-4-tetracyclo[7.6.1.01,12.02,7]hexadeca-4,6,10-trienyl)-13-(2-hydroxypropylamino)-2-methyl-3-azatetracyclo[7.7.0.02,7.011,16]hexadecan-14-ol (PubChem CID 163103222) has the molecular formula C40H60N2O2 and a molecular weight of 600.93 g/mol. Its IUPAC name is 4-(2,6-dimethyl-9-prop-1-en-2-yl-4-tetracyclo[7.6.1.01,12.02,7]hexadeca-4,6,10-trienyl)-13-(2-hydroxypropylamino)-2-methyl-3-azatetracyclo[7.7.0.02,7.011,16]hexadecan-14-ol.

Molecular Properties

Compound Name4-(2,6-dimethyl-9-prop-1-en-2-yl-4-tetracyclo[7.6.1.01,12.02,7]hexadeca-4,6,10-trienyl)-13-(2-hydroxypropylamino)-2-methyl-3-azatetracyclo[7.7.0.02,7.011,16]hexadecan-14-ol
PubChem CID163103222
Molecular FormulaC40H60N2O2
Molecular Weight600.93 g/mol
Exact Mass600.47
IUPAC Name4-(2,6-dimethyl-9-prop-1-en-2-yl-4-tetracyclo[7.6.1.01,12.02,7]hexadeca-4,6,10-trienyl)-13-(2-hydroxypropylamino)-2-methyl-3-azatetracyclo[7.7.0.02,7.011,16]hexadecan-14-ol
SMILESC=C(C)C12C=CC3CCCC3(C1)C1(C)CC(C3CCC4CC5CC6CC(NCC(C)O)C(O)CC6C5C4(C)N3)=CC(C)=C1C2
InChIInChI=1S/C40H60N2O2/c1-23(2)39-13-11-29-8-7-12-40(29,22-39)37(5)19-28(14-24(3)32(37)20-39)33-10-9-30-16-27-15-26-17-34(41-21-25(4)43)35(44)18-31(26)36(27)38(30,6)42-33/h11,13-14,25-27,29-31,33-36,41-44H,1,7-10,12,15-22H2,2-6H3
InChIKeyXPRQRRNPISYOGJ-UHFFFAOYSA-N
XLogP7.24
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.93
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(2,6-dimethyl-9-prop-1-en-2-yl-4-tetracyclo[7.6.1.01,12.02,7]hexadeca-4,6,10-trienyl)-13-(2-hydroxypropylamino)-2-methyl-3-azatetracyclo[7.7.0.02,7.011,16]hexadecan-14-ol with MolForge

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Related Compounds

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CID 163096681
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CID 163084295
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CID 163020780
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CID 106932009
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CID 95377482
(2S)-1-[(2-methylcyclopentyl)amino]propan-2-ol
CID 103884041
5-(2-hydroxypropylamino)-6-methylpiperidin-2-one
CID 130684684
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CID 106932046
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CID 64593899
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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethyl-9-prop-1-en-2-yl-4-tetracyclo[7.6.1.01,12.02,7]hexadeca-4,6,10-trienyl)-13-(2-hydroxypropylamino)-2-methyl-3-azatetracyclo[7.7.0.02,7.011,16]hexadecan-14-ol?
The IUPAC name of 4-(2,6-dimethyl-9-prop-1-en-2-yl-4-tetracyclo[7.6.1.01,12.02,7]hexadeca-4,6,10-trienyl)-13-(2-hydroxypropylamino)-2-methyl-3-azatetracyclo[7.7.0.02,7.011,16]hexadecan-14-ol (CID 163103222) is 4-(2,6-dimethyl-9-prop-1-en-2-yl-4-tetracyclo[7.6.1.01,12.02,7]hexadeca-4,6,10-trienyl)-13-(2-hydroxypropylamino)-2-methyl-3-azatetracyclo[7.7.0.02,7.011,16]hexadecan-14-ol.
What is the SMILES notation for 4-(2,6-dimethyl-9-prop-1-en-2-yl-4-tetracyclo[7.6.1.01,12.02,7]hexadeca-4,6,10-trienyl)-13-(2-hydroxypropylamino)-2-methyl-3-azatetracyclo[7.7.0.02,7.011,16]hexadecan-14-ol?
The canonical SMILES for 4-(2,6-dimethyl-9-prop-1-en-2-yl-4-tetracyclo[7.6.1.01,12.02,7]hexadeca-4,6,10-trienyl)-13-(2-hydroxypropylamino)-2-methyl-3-azatetracyclo[7.7.0.02,7.011,16]hexadecan-14-ol is C=C(C)C12C=CC3CCCC3(C1)C1(C)CC(C3CCC4CC5CC6CC(NCC(C)O)C(O)CC6C5C4(C)N3)=CC(C)=C1C2.
What is the InChIKey of 4-(2,6-dimethyl-9-prop-1-en-2-yl-4-tetracyclo[7.6.1.01,12.02,7]hexadeca-4,6,10-trienyl)-13-(2-hydroxypropylamino)-2-methyl-3-azatetracyclo[7.7.0.02,7.011,16]hexadecan-14-ol?
The InChIKey is XPRQRRNPISYOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2O2/c1-23(2)39-13-11-29-8-7-12-40(29,22-39)37(5)19-28(14-24(3)32(37)20-39)33-10-9-30-16-27-15-26-17-34(41-21-25(4)43)35(44)18-31(26)36(27)38(30,6)42-33/h11,13-14,25-27,29-31,33-36,41-44H,1,7-10,12,15-22H2,2-6H3.
What are the key properties of 4-(2,6-dimethyl-9-prop-1-en-2-yl-4-tetracyclo[7.6.1.01,12.02,7]hexadeca-4,6,10-trienyl)-13-(2-hydroxypropylamino)-2-methyl-3-azatetracyclo[7.7.0.02,7.011,16]hexadecan-14-ol?
4-(2,6-dimethyl-9-prop-1-en-2-yl-4-tetracyclo[7.6.1.01,12.02,7]hexadeca-4,6,10-trienyl)-13-(2-hydroxypropylamino)-2-methyl-3-azatetracyclo[7.7.0.02,7.011,16]hexadecan-14-ol has a molecular weight of 600.93 g/mol, XLogP of 7.24, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethyl-9-prop-1-en-2-yl-4-tetracyclo[7.6.1.01,12.02,7]hexadeca-4,6,10-trienyl)-13-(2-hydroxypropylamino)-2-methyl-3-azatetracyclo[7.7.0.02,7.011,16]hexadecan-14-ol is sourced from PubChem (CID 163103222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).