(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

C22H29N4O3+ — CID 6571103

IUPAC(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
SMILESC[C@]12C(=O)N(CCC[NH+]3CCOCC3)CC(=O)N1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C22H28N4O3/c1-22-20-17(16-5-2-3-6-18(16)23-20)7-10-26(22)19(27)15-25(21(22)28)9-4-8-24-11-13-29-14-12-24/h2-3,5-6,23H,4,7-15H2,1H3/p+1/t22-/m0/s1
InChIKeyUASOAABREFSMSQ-QFIPXVFZSA-O
MW397.50 g/mol
LogP-0.08
Rot. Bonds4

About (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

(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 (PubChem CID 6571103) has the molecular formula C22H29N4O3+ and a molecular weight of 397.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6571103
Molecular FormulaC22H29N4O3+
Molecular Weight397.50 g/mol
Exact Mass397.22
IUPAC Name(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
SMILESC[C@]12C(=O)N(CCC[NH+]3CCOCC3)CC(=O)N1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C22H28N4O3/c1-22-20-17(16-5-2-3-6-18(16)23-20)7-10-26(22)19(27)15-25(21(22)28)9-4-8-24-11-13-29-14-12-24/h2-3,5-6,23H,4,7-15H2,1H3/p+1/t22-/m0/s1
InChIKeyUASOAABREFSMSQ-QFIPXVFZSA-O
XLogP-0.08
TPSA70.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(2S)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6570642
4-[2-(cyclohexen-1-yl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 3741462
2-methyl-4-(thiophen-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 3843052
(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
(2S)-4-[(4-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6569064
4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 3806323
13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
CID 3843050
(2R)-13-methoxy-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
CID 908634
(2S)-13-methoxy-4-(2-methoxyethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
CID 6576185
(2S,9R)-9-(2-chlorophenyl)-2-methyl-4-(3-morpholin-4-ylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6572782
9-(2-methoxyphenyl)-2-methyl-4-(3-morpholin-4-ylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4836532
9-(4-chlorophenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4836174

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C(=O)N(CCC[NH+]3CCOCC3)CC(=O)N1CCc1c2[nH]c2ccccc12.
What is the InChIKey of (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?
The InChIKey is UASOAABREFSMSQ-QFIPXVFZSA-O. The full InChI is InChI=1S/C22H28N4O3/c1-22-20-17(16-5-2-3-6-18(16)23-20)7-10-26(22)19(27)15-25(21(22)28)9-4-8-24-11-13-29-14-12-24/h2-3,5-6,23H,4,7-15H2,1H3/p+1/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.50 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6571103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).