(E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid

C22H24N2O2 — CID 122485446

IUPAC(E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid
SMILESCC[C@@]12C=C(/C=C/C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C22H24N2O2/c1-2-22-11-5-12-23-13-10-17-16-6-3-4-7-18(16)24(20(17)21(22)23)15(14-22)8-9-19(25)26/h3-4,6-9,14,21H,2,5,10-13H2,1H3,(H,25,26)/b9-8+/t21-,22+/m1/s1
InChIKeySNGPLSRKHDDPMN-GLGCDGRKSA-N
MW348.45 g/mol
LogP4.23
Rot. Bonds3

About (E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid

(E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid (PubChem CID 122485446) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid
PubChem CID122485446
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid
SMILESCC[C@@]12C=C(/C=C/C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C22H24N2O2/c1-2-22-11-5-12-23-13-10-17-16-6-3-4-7-18(16)24(20(17)21(22)23)15(14-22)8-9-19(25)26/h3-4,6-9,14,21H,2,5,10-13H2,1H3,(H,25,26)/b9-8+/t21-,22+/m1/s1
InChIKeySNGPLSRKHDDPMN-GLGCDGRKSA-N
XLogP4.23
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid with MolForge

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Related Compounds

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
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
(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
15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonitrile
CID 123964098
[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone
CID 67786627
(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
(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
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
N-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]-1-phenylmethanamine
CID 162669080
(2S)-4-amino-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]-4-oxobutanoic acid
CID 170376323
(15S,19S)-15-ethyl-17-(6-methyl-2-pyridinyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
CID 122485533

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid (CID 122485446) is (E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid is CC[C@@]12C=C(/C=C/C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.
What is the InChIKey of (E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid?
The InChIKey is SNGPLSRKHDDPMN-GLGCDGRKSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-2-22-11-5-12-23-13-10-17-16-6-3-4-7-18(16)24(20(17)21(22)23)15(14-22)8-9-19(25)26/h3-4,6-9,14,21H,2,5,10-13H2,1H3,(H,25,26)/b9-8+/t21-,22+/m1/s1.
What are the key properties of (E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid?
(E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid has a molecular weight of 348.45 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid is sourced from PubChem (CID 122485446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).