methyl (14R,15S,19S)-15-ethyl-14-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

C21H24N2O3 — CID 15377877

IUPACmethyl (14R,15S,19S)-15-ethyl-14-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
SMILESCC[C@@]12C=C(C(=O)OC)n3c4c(c5ccccc53)CCN(CC[C@H]1O)[C@H]42
InChIInChI=1S/C21H24N2O3/c1-3-21-12-16(20(25)26-2)23-15-7-5-4-6-13(15)14-8-10-22(11-9-17(21)24)19(21)18(14)23/h4-7,12,17,19,24H,3,8-11H2,1-2H3/t17-,19-,21-/m1/s1
InChIKeyBPGMMAQYRYCYFX-YFVAEKQCSA-N
MW352.43 g/mol
LogP2.73
Rot. Bonds2

About methyl (14R,15S,19S)-15-ethyl-14-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

methyl (14R,15S,19S)-15-ethyl-14-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate (PubChem CID 15377877) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl (14R,15S,19S)-15-ethyl-14-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate.

Molecular Properties

Compound Namemethyl (14R,15S,19S)-15-ethyl-14-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
PubChem CID15377877
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl (14R,15S,19S)-15-ethyl-14-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
SMILESCC[C@@]12C=C(C(=O)OC)n3c4c(c5ccccc53)CCN(CC[C@H]1O)[C@H]42
InChIInChI=1S/C21H24N2O3/c1-3-21-12-16(20(25)26-2)23-15-7-5-4-6-13(15)14-8-10-22(11-9-17(21)24)19(21)18(14)23/h4-7,12,17,19,24H,3,8-11H2,1-2H3/t17-,19-,21-/m1/s1
InChIKeyBPGMMAQYRYCYFX-YFVAEKQCSA-N
XLogP2.73
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (14R,15S,19S)-15-ethyl-14-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate with MolForge

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Related Compounds

hexanoate;methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 86736096
bis(ethyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate);hydrochloride
CID 135324899
cyclopropylmethyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 3043604
2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 10454140
(15S)-N-(cyclopropylmethyl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide
CID 175652078
ethyl 15-propyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 70235592
methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 3085335
sodium (15R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 24777908
(15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide
CID 162659218
15-ethyl-14-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
CID 159268452
(2S)-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-3-hydroxypropanoic acid
CID 170376322
[3-[2-(2-hydroxyethoxy)ethoxy]-3-oxopropyl] (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 176586869

Frequently Asked Questions

What is the IUPAC name of methyl (14R,15S,19S)-15-ethyl-14-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?
The IUPAC name of methyl (14R,15S,19S)-15-ethyl-14-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate (CID 15377877) is methyl (14R,15S,19S)-15-ethyl-14-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate.
What is the SMILES notation for methyl (14R,15S,19S)-15-ethyl-14-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?
The canonical SMILES for methyl (14R,15S,19S)-15-ethyl-14-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate is CC[C@@]12C=C(C(=O)OC)n3c4c(c5ccccc53)CCN(CC[C@H]1O)[C@H]42.
What is the InChIKey of methyl (14R,15S,19S)-15-ethyl-14-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?
The InChIKey is BPGMMAQYRYCYFX-YFVAEKQCSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-3-21-12-16(20(25)26-2)23-15-7-5-4-6-13(15)14-8-10-22(11-9-17(21)24)19(21)18(14)23/h4-7,12,17,19,24H,3,8-11H2,1-2H3/t17-,19-,21-/m1/s1.
What are the key properties of methyl (14R,15S,19S)-15-ethyl-14-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?
methyl (14R,15S,19S)-15-ethyl-14-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (14R,15S,19S)-15-ethyl-14-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate is sourced from PubChem (CID 15377877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).