(8S)-2,2-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C23H31N4O3+ — CID 7079159

IUPAC(8S)-2,2-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCC[NH+]3CCOCC3)CC(=O)N21
InChIInChI=1S/C23H30N4O3/c1-23(2)21-17(16-6-3-4-7-18(16)24-21)14-19-22(29)26(15-20(28)27(19)23)9-5-8-25-10-12-30-13-11-25/h3-4,6-7,19,24H,5,8-15H2,1-2H3/p+1/t19-/m0/s1
InChIKeyMCNSHRHUUQSZEY-IBGZPJMESA-O
MW411.53 g/mol
LogP0.30
Rot. Bonds4

About (8S)-2,2-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(8S)-2,2-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 7079159) has the molecular formula C23H31N4O3+ and a molecular weight of 411.53 g/mol. Its IUPAC name is (8S)-2,2-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(8S)-2,2-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID7079159
Molecular FormulaC23H31N4O3+
Molecular Weight411.53 g/mol
Exact Mass411.24
IUPAC Name(8S)-2,2-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCC[NH+]3CCOCC3)CC(=O)N21
InChIInChI=1S/C23H30N4O3/c1-23(2)21-17(16-6-3-4-7-18(16)24-21)14-19-22(29)26(15-20(28)27(19)23)9-5-8-25-10-12-30-13-11-25/h3-4,6-7,19,24H,5,8-15H2,1-2H3/p+1/t19-/m0/s1
InChIKeyMCNSHRHUUQSZEY-IBGZPJMESA-O
XLogP0.30
TPSA70.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8S)-2,2-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione with MolForge

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Related Compounds

6-[3-(diethylamino)propyl]-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3698456
(8R)-2,2,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 92509201
(2S)-2-methyl-4-(3-morpholin-4-ium-4-ylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6571103
2,2-dimethyl-6-[(E)-(5-methylfuran-2-yl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639511
(15S)-10,10-dimethyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 101367999
2,2-dimethyl-6-[(3-methylphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3842135
(8S)-6-butyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 7003475
methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate
CID 3560052
(15S)-10,10-dimethyl-13-[(4-methylphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 24747189
methyl 4-[(2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)iminomethyl]benzoate
CID 3792530
13-(4-methoxyphenyl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 3777492
13-[2-(3,4-dimethoxyphenyl)ethyl]-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 3815400

Frequently Asked Questions

What is the IUPAC name of (8S)-2,2-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (8S)-2,2-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 7079159) is (8S)-2,2-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (8S)-2,2-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (8S)-2,2-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCC[NH+]3CCOCC3)CC(=O)N21.
What is the InChIKey of (8S)-2,2-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is MCNSHRHUUQSZEY-IBGZPJMESA-O. The full InChI is InChI=1S/C23H30N4O3/c1-23(2)21-17(16-6-3-4-7-18(16)24-21)14-19-22(29)26(15-20(28)27(19)23)9-5-8-25-10-12-30-13-11-25/h3-4,6-7,19,24H,5,8-15H2,1-2H3/p+1/t19-/m0/s1.
What are the key properties of (8S)-2,2-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(8S)-2,2-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 411.53 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2,2-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 7079159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).