(1S,8S,19R)-21-[(2-chlorophenyl)methyl]-6-(2-methoxyacetyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione

C26H30ClN5O5 — CID 146117214

IUPAC(1S,8S,19R)-21-[(2-chlorophenyl)methyl]-6-(2-methoxyacetyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
SMILESCOCC(=O)N1CCN2C(=O)[C@@H]3C[C@H](CN3Cc3ccccc3Cl)NC(=O)c3cccnc3OC[C@@H]2C1
InChIInChI=1S/C26H30ClN5O5/c1-36-16-23(33)30-9-10-32-19(14-30)15-37-25-20(6-4-8-28-25)24(34)29-18-11-22(26(32)35)31(13-18)12-17-5-2-3-7-21(17)27/h2-8,18-19,22H,9-16H2,1H3,(H,29,34)/t18-,19+,22+/m1/s1
InChIKeyPYRJRBLCYLJEDC-DXIQSLLYSA-N
MW528.01 g/mol
LogP1.19
Rot. Bonds4

About (1S,8S,19R)-21-[(2-chlorophenyl)methyl]-6-(2-methoxyacetyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione

(1S,8S,19R)-21-[(2-chlorophenyl)methyl]-6-(2-methoxyacetyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione (PubChem CID 146117214) has the molecular formula C26H30ClN5O5 and a molecular weight of 528.01 g/mol. Its IUPAC name is (1S,8S,19R)-21-[(2-chlorophenyl)methyl]-6-(2-methoxyacetyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione.

Molecular Properties

Compound Name(1S,8S,19R)-21-[(2-chlorophenyl)methyl]-6-(2-methoxyacetyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
PubChem CID146117214
Molecular FormulaC26H30ClN5O5
Molecular Weight528.01 g/mol
Exact Mass527.19
IUPAC Name(1S,8S,19R)-21-[(2-chlorophenyl)methyl]-6-(2-methoxyacetyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
SMILESCOCC(=O)N1CCN2C(=O)[C@@H]3C[C@H](CN3Cc3ccccc3Cl)NC(=O)c3cccnc3OC[C@@H]2C1
InChIInChI=1S/C26H30ClN5O5/c1-36-16-23(33)30-9-10-32-19(14-30)15-37-25-20(6-4-8-28-25)24(34)29-18-11-22(26(32)35)31(13-18)12-17-5-2-3-7-21(17)27/h2-8,18-19,22H,9-16H2,1H3,(H,29,34)/t18-,19+,22+/m1/s1
InChIKeyPYRJRBLCYLJEDC-DXIQSLLYSA-N
XLogP1.19
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,8S,19R)-21-[(2-chlorophenyl)methyl]-6-(2-methoxyacetyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione with MolForge

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Related Compounds

(1S,8S,19R)-6-(2-methoxyacetyl)-21-(pyridin-3-ylmethyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
CID 146117226
(1S,8S,19R)-6-benzoyl-21-[(4-methylsulfonylphenyl)methyl]-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
CID 146117208
(1S,8S,19R)-6-benzoyl-21-(cyclohexylmethyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
CID 146117191
(4R,8S,17S)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione
CID 146117163
(4R,8S,17S)-6-(cyclohexylmethyl)-15-(2-fluorobenzoyl)-9,19-dioxa-3,6,12,15,21-pentazatetracyclo[18.4.0.04,8.012,17]tetracosa-1(20),21,23-triene-2,11-dione
CID 146117135
(1S,4S)-5-[(2-amino-3-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 154568883
1-[(3S)-3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)piperidin-1-yl]-2-methoxyethanone
CID 97193702
(1S,11S)-12-[(2-chlorophenyl)methyl]-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410263
1-[(2S)-2-[6-[(2-chlorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-methoxyethanone
CID 95818099
3-[1-[2-(2-chlorophenyl)acetyl]pyrrolidin-3-yl]-1,3-oxazolidin-2-one
CID 126853836
(9aR)-2-[2-(2-chlorophenyl)acetyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 125176540
7-[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6H-1,6-naphthyridin-5-one
CID 92610698

Frequently Asked Questions

What is the IUPAC name of (1S,8S,19R)-21-[(2-chlorophenyl)methyl]-6-(2-methoxyacetyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione?
The IUPAC name of (1S,8S,19R)-21-[(2-chlorophenyl)methyl]-6-(2-methoxyacetyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione (CID 146117214) is (1S,8S,19R)-21-[(2-chlorophenyl)methyl]-6-(2-methoxyacetyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione.
What is the SMILES notation for (1S,8S,19R)-21-[(2-chlorophenyl)methyl]-6-(2-methoxyacetyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione?
The canonical SMILES for (1S,8S,19R)-21-[(2-chlorophenyl)methyl]-6-(2-methoxyacetyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione is COCC(=O)N1CCN2C(=O)[C@@H]3C[C@H](CN3Cc3ccccc3Cl)NC(=O)c3cccnc3OC[C@@H]2C1.
What is the InChIKey of (1S,8S,19R)-21-[(2-chlorophenyl)methyl]-6-(2-methoxyacetyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione?
The InChIKey is PYRJRBLCYLJEDC-DXIQSLLYSA-N. The full InChI is InChI=1S/C26H30ClN5O5/c1-36-16-23(33)30-9-10-32-19(14-30)15-37-25-20(6-4-8-28-25)24(34)29-18-11-22(26(32)35)31(13-18)12-17-5-2-3-7-21(17)27/h2-8,18-19,22H,9-16H2,1H3,(H,29,34)/t18-,19+,22+/m1/s1.
What are the key properties of (1S,8S,19R)-21-[(2-chlorophenyl)methyl]-6-(2-methoxyacetyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione?
(1S,8S,19R)-21-[(2-chlorophenyl)methyl]-6-(2-methoxyacetyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione has a molecular weight of 528.01 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,19R)-21-[(2-chlorophenyl)methyl]-6-(2-methoxyacetyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione is sourced from PubChem (CID 146117214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).