(1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one

C28H37N5O5 — CID 135115122

IUPAC(1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
SMILESCOc1ccc2cc1OCCCCN(C(=O)CCc1ccc(=O)[nH]n1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12
InChIInChI=1S/C28H37N5O5/c1-37-24-9-6-19-16-25(24)38-14-3-2-12-32(28(36)11-8-21-7-10-26(34)31-30-21)18-27(35)29-17-20-15-23(19)33-13-4-5-22(20)33/h6-7,9-10,16,20,22-23H,2-5,8,11-15,17-18H2,1H3,(H,29,35)(H,31,34)/t20-,22+,23-/m1/s1
InChIKeyVOUMKEURSKJVPV-AKIFATBCSA-N
MW523.63 g/mol
LogP2.05
Rot. Bonds4

About (1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one

(1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one (PubChem CID 135115122) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is (1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one.

Molecular Properties

Compound Name(1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
PubChem CID135115122
Molecular FormulaC28H37N5O5
Molecular Weight523.63 g/mol
Exact Mass523.28
IUPAC Name(1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
SMILESCOc1ccc2cc1OCCCCN(C(=O)CCc1ccc(=O)[nH]n1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12
InChIInChI=1S/C28H37N5O5/c1-37-24-9-6-19-16-25(24)38-14-3-2-12-32(28(36)11-8-21-7-10-26(34)31-30-21)18-27(35)29-17-20-15-23(19)33-13-4-5-22(20)33/h6-7,9-10,16,20,22-23H,2-5,8,11-15,17-18H2,1H3,(H,29,35)(H,31,34)/t20-,22+,23-/m1/s1
InChIKeyVOUMKEURSKJVPV-AKIFATBCSA-N
XLogP2.05
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one with MolForge

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Related Compounds

(1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135105812
(1R,17R,18S)-12-(5-acetylthiophene-2-carbonyl)-5-methoxy-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135117891
(1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135120341
(1R,17R,18S)-5-methoxy-12-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135097427
(2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one
CID 162632246
3-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyridazin-6-one
CID 162626688
3-[3-(1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl)-3-oxopropyl]-1H-pyridazin-6-one
CID 156603567
3-[3-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-oxopropyl]-1H-pyridazin-6-one
CID 170503868
3-[3-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one
CID 70770751
24-methoxy-17-(2-thiophen-2-ylacetyl)-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione
CID 137340390
3-[5-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 70771199
3-[3-[4-(2-chlorophenoxy)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one
CID 70708975

Frequently Asked Questions

What is the IUPAC name of (1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one?
The IUPAC name of (1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one (CID 135115122) is (1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one.
What is the SMILES notation for (1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one?
The canonical SMILES for (1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one is COc1ccc2cc1OCCCCN(C(=O)CCc1ccc(=O)[nH]n1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12.
What is the InChIKey of (1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one?
The InChIKey is VOUMKEURSKJVPV-AKIFATBCSA-N. The full InChI is InChI=1S/C28H37N5O5/c1-37-24-9-6-19-16-25(24)38-14-3-2-12-32(28(36)11-8-21-7-10-26(34)31-30-21)18-27(35)29-17-20-15-23(19)33-13-4-5-22(20)33/h6-7,9-10,16,20,22-23H,2-5,8,11-15,17-18H2,1H3,(H,29,35)(H,31,34)/t20-,22+,23-/m1/s1.
What are the key properties of (1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one?
(1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one has a molecular weight of 523.63 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one is sourced from PubChem (CID 135115122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).