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

C20H21N2NaO2 — CID 24777908

IUPACsodium (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
SMILESCC[C@]12C=C(C(=O)[O-])n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.[Na+]
InChIInChI=1S/C20H22N2O2.Na/c1-2-20-9-5-10-21-11-8-14-13-6-3-4-7-15(13)22(17(14)18(20)21)16(12-20)19(23)24;/h3-4,6-7,12,18H,2,5,8-11H2,1H3,(H,23,24);/q;+1/p-1/t18-,20-;/m1./s1
InChIKeyPVHQYMMBFWQQBO-OVAHNPOGSA-M
MW344.39 g/mol
LogP-0.66
Rot. Bonds2

About 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

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 (PubChem CID 24777908) has the molecular formula C20H21N2NaO2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium (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
PubChem CID24777908
Molecular FormulaC20H21N2NaO2
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Namesodium (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
SMILESCC[C@]12C=C(C(=O)[O-])n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.[Na+]
InChIInChI=1S/C20H22N2O2.Na/c1-2-20-9-5-10-21-11-8-14-13-6-3-4-7-15(13)22(17(14)18(20)21)16(12-20)19(23)24;/h3-4,6-7,12,18H,2,5,8-11H2,1H3,(H,23,24);/q;+1/p-1/t18-,20-;/m1./s1
InChIKeyPVHQYMMBFWQQBO-OVAHNPOGSA-M
XLogP-0.66
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@]12C=C(C(=O)[O-])n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.[Na+].
What is the InChIKey of 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?
The InChIKey is PVHQYMMBFWQQBO-OVAHNPOGSA-M. The full InChI is InChI=1S/C20H22N2O2.Na/c1-2-20-9-5-10-21-11-8-14-13-6-3-4-7-15(13)22(17(14)18(20)21)16(12-20)19(23)24;/h3-4,6-7,12,18H,2,5,8-11H2,1H3,(H,23,24);/q;+1/p-1/t18-,20-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 344.39 g/mol, XLogP of -0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24777908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).