(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

C25H30N6O5 — CID 146117226

IUPAC(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
SMILESCOCC(=O)N1CCN2C(=O)[C@@H]3C[C@H](CN3Cc3cccnc3)NC(=O)c3cccnc3OC[C@@H]2C1
InChIInChI=1S/C25H30N6O5/c1-35-16-22(32)29-8-9-31-19(14-29)15-36-24-20(5-3-7-27-24)23(33)28-18-10-21(25(31)34)30(13-18)12-17-4-2-6-26-11-17/h2-7,11,18-19,21H,8-10,12-16H2,1H3,(H,28,33)/t18-,19+,21+/m1/s1
InChIKeyVGUXCNCHWZDUDQ-DYXWJJEUSA-N
MW494.55 g/mol
LogP-0.07
Rot. Bonds4

About (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

(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 (PubChem CID 146117226) has the molecular formula C25H30N6O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146117226
Molecular FormulaC25H30N6O5
Molecular Weight494.55 g/mol
Exact Mass494.23
IUPAC Name(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
SMILESCOCC(=O)N1CCN2C(=O)[C@@H]3C[C@H](CN3Cc3cccnc3)NC(=O)c3cccnc3OC[C@@H]2C1
InChIInChI=1S/C25H30N6O5/c1-35-16-22(32)29-8-9-31-19(14-29)15-36-24-20(5-3-7-27-24)23(33)28-18-10-21(25(31)34)30(13-18)12-17-4-2-6-26-11-17/h2-7,11,18-19,21H,8-10,12-16H2,1H3,(H,28,33)/t18-,19+,21+/m1/s1
InChIKeyVGUXCNCHWZDUDQ-DYXWJJEUSA-N
XLogP-0.07
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
1-[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 97376869
(8aR)-3-oxo-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
CID 126439155
(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-phenoxyacetyl)-4-(pyridin-3-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 100632816
2-(2-methoxyethoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 103606916
1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97484857
4-[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-6-(pyridin-3-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide
CID 172883709
1-[(3R,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone
CID 124788609
1-[(3R,4S)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone
CID 124788610

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCC(=O)N1CCN2C(=O)[C@@H]3C[C@H](CN3Cc3cccnc3)NC(=O)c3cccnc3OC[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is VGUXCNCHWZDUDQ-DYXWJJEUSA-N. The full InChI is InChI=1S/C25H30N6O5/c1-35-16-22(32)29-8-9-31-19(14-29)15-36-24-20(5-3-7-27-24)23(33)28-18-10-21(25(31)34)30(13-18)12-17-4-2-6-26-11-17/h2-7,11,18-19,21H,8-10,12-16H2,1H3,(H,28,33)/t18-,19+,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 494.55 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146117226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).