methyl (2R,3R,11R,19S)-12-methyl-22-methylidene-1,10,12-triazahexacyclo[15.4.1.03,19.04,9.011,19.013,18]docosa-4,6,8,13,15,17-hexaene-2-carboxylate

C23H23N3O2 — CID 101409626

IUPACmethyl (2R,3R,11R,19S)-12-methyl-22-methylidene-1,10,12-triazahexacyclo[15.4.1.03,19.04,9.011,19.013,18]docosa-4,6,8,13,15,17-hexaene-2-carboxylate
SMILESC=C1c2cccc3c2[C@]24CCN1[C@@H](C(=O)OC)[C@@H]2c1ccccc1N[C@@H]4N3C
InChIInChI=1S/C23H23N3O2/c1-13-14-8-6-10-17-18(14)23-11-12-26(13)20(21(27)28-3)19(23)15-7-4-5-9-16(15)24-22(23)25(17)2/h4-10,19-20,22,24H,1,11-12H2,2-3H3/t19-,20+,22+,23+/m0/s1
InChIKeyURNXBKLZWZCHRG-KKSHJYNMSA-N
MW373.46 g/mol
LogP3.14
Rot. Bonds1

About methyl (2R,3R,11R,19S)-12-methyl-22-methylidene-1,10,12-triazahexacyclo[15.4.1.03,19.04,9.011,19.013,18]docosa-4,6,8,13,15,17-hexaene-2-carboxylate

methyl (2R,3R,11R,19S)-12-methyl-22-methylidene-1,10,12-triazahexacyclo[15.4.1.03,19.04,9.011,19.013,18]docosa-4,6,8,13,15,17-hexaene-2-carboxylate (PubChem CID 101409626) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is methyl (2R,3R,11R,19S)-12-methyl-22-methylidene-1,10,12-triazahexacyclo[15.4.1.03,19.04,9.011,19.013,18]docosa-4,6,8,13,15,17-hexaene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,11R,19S)-12-methyl-22-methylidene-1,10,12-triazahexacyclo[15.4.1.03,19.04,9.011,19.013,18]docosa-4,6,8,13,15,17-hexaene-2-carboxylate
PubChem CID101409626
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Namemethyl (2R,3R,11R,19S)-12-methyl-22-methylidene-1,10,12-triazahexacyclo[15.4.1.03,19.04,9.011,19.013,18]docosa-4,6,8,13,15,17-hexaene-2-carboxylate
SMILESC=C1c2cccc3c2[C@]24CCN1[C@@H](C(=O)OC)[C@@H]2c1ccccc1N[C@@H]4N3C
InChIInChI=1S/C23H23N3O2/c1-13-14-8-6-10-17-18(14)23-11-12-26(13)20(21(27)28-3)19(23)15-7-4-5-9-16(15)24-22(23)25(17)2/h4-10,19-20,22,24H,1,11-12H2,2-3H3/t19-,20+,22+,23+/m0/s1
InChIKeyURNXBKLZWZCHRG-KKSHJYNMSA-N
XLogP3.14
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3R,11R,19S)-12-methyl-22-methylidene-1,10,12-triazahexacyclo[15.4.1.03,19.04,9.011,19.013,18]docosa-4,6,8,13,15,17-hexaene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,11R,19S)-12-methyl-22-methylidene-1,10,12-triazahexacyclo[15.4.1.03,19.04,9.011,19.013,18]docosa-4,6,8,13,15,17-hexaene-2-carboxylate?
The IUPAC name of methyl (2R,3R,11R,19S)-12-methyl-22-methylidene-1,10,12-triazahexacyclo[15.4.1.03,19.04,9.011,19.013,18]docosa-4,6,8,13,15,17-hexaene-2-carboxylate (CID 101409626) is methyl (2R,3R,11R,19S)-12-methyl-22-methylidene-1,10,12-triazahexacyclo[15.4.1.03,19.04,9.011,19.013,18]docosa-4,6,8,13,15,17-hexaene-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,11R,19S)-12-methyl-22-methylidene-1,10,12-triazahexacyclo[15.4.1.03,19.04,9.011,19.013,18]docosa-4,6,8,13,15,17-hexaene-2-carboxylate?
The canonical SMILES for methyl (2R,3R,11R,19S)-12-methyl-22-methylidene-1,10,12-triazahexacyclo[15.4.1.03,19.04,9.011,19.013,18]docosa-4,6,8,13,15,17-hexaene-2-carboxylate is C=C1c2cccc3c2[C@]24CCN1[C@@H](C(=O)OC)[C@@H]2c1ccccc1N[C@@H]4N3C.
What is the InChIKey of methyl (2R,3R,11R,19S)-12-methyl-22-methylidene-1,10,12-triazahexacyclo[15.4.1.03,19.04,9.011,19.013,18]docosa-4,6,8,13,15,17-hexaene-2-carboxylate?
The InChIKey is URNXBKLZWZCHRG-KKSHJYNMSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-13-14-8-6-10-17-18(14)23-11-12-26(13)20(21(27)28-3)19(23)15-7-4-5-9-16(15)24-22(23)25(17)2/h4-10,19-20,22,24H,1,11-12H2,2-3H3/t19-,20+,22+,23+/m0/s1.
What are the key properties of methyl (2R,3R,11R,19S)-12-methyl-22-methylidene-1,10,12-triazahexacyclo[15.4.1.03,19.04,9.011,19.013,18]docosa-4,6,8,13,15,17-hexaene-2-carboxylate?
methyl (2R,3R,11R,19S)-12-methyl-22-methylidene-1,10,12-triazahexacyclo[15.4.1.03,19.04,9.011,19.013,18]docosa-4,6,8,13,15,17-hexaene-2-carboxylate has a molecular weight of 373.46 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,11R,19S)-12-methyl-22-methylidene-1,10,12-triazahexacyclo[15.4.1.03,19.04,9.011,19.013,18]docosa-4,6,8,13,15,17-hexaene-2-carboxylate is sourced from PubChem (CID 101409626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).