(12R)-16-(imidazo[1,2-b]pyridazine-3-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione

C30H36N8O5 — CID 157016134

IUPAC(12R)-16-(imidazo[1,2-b]pyridazine-3-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
SMILESCOc1ccc2cc1OCCCN(C(=O)c1cnc3cccnn13)CC(=O)N[C@H](C(C)C)C(=O)NCCCn1ccnc1-2
InChIInChI=1S/C30H36N8O5/c1-20(2)27-29(40)32-10-5-13-36-15-12-31-28(36)21-8-9-23(42-3)24(17-21)43-16-6-14-37(19-26(39)35-27)30(41)22-18-33-25-7-4-11-34-38(22)25/h4,7-9,11-12,15,17-18,20,27H,5-6,10,13-14,16,19H2,1-3H3,(H,32,40)(H,35,39)/t27-/m1/s1
InChIKeyVGJRGKKMSUVSMH-HHHXNRCGSA-N
MW588.67 g/mol
LogP2.17
Rot. Bonds3

About (12R)-16-(imidazo[1,2-b]pyridazine-3-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione

(12R)-16-(imidazo[1,2-b]pyridazine-3-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione (PubChem CID 157016134) has the molecular formula C30H36N8O5 and a molecular weight of 588.67 g/mol. Its IUPAC name is (12R)-16-(imidazo[1,2-b]pyridazine-3-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione.

Molecular Properties

Compound Name(12R)-16-(imidazo[1,2-b]pyridazine-3-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
PubChem CID157016134
Molecular FormulaC30H36N8O5
Molecular Weight588.67 g/mol
Exact Mass588.28
IUPAC Name(12R)-16-(imidazo[1,2-b]pyridazine-3-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
SMILESCOc1ccc2cc1OCCCN(C(=O)c1cnc3cccnn13)CC(=O)N[C@H](C(C)C)C(=O)NCCCn1ccnc1-2
InChIInChI=1S/C30H36N8O5/c1-20(2)27-29(40)32-10-5-13-36-15-12-31-28(36)21-8-9-23(42-3)24(17-21)43-16-6-14-37(19-26(39)35-27)30(41)22-18-33-25-7-4-11-34-38(22)25/h4,7-9,11-12,15,17-18,20,27H,5-6,10,13-14,16,19H2,1-3H3,(H,32,40)(H,35,39)/t27-/m1/s1
InChIKeyVGJRGKKMSUVSMH-HHHXNRCGSA-N
XLogP2.17
TPSA144.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.67
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (12R)-16-(imidazo[1,2-b]pyridazine-3-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione with MolForge

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Related Compounds

(12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 157017326
methyl 6-[(12R)-22-methoxy-11,14-dioxo-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-16-carbonyl]pyridine-3-carboxylate
CID 157017564
(12R)-22-methoxy-12-propan-2-yl-16-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 157018269
(10S)-14-(imidazo[1,2-b]pyridazine-3-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
CID 162630739
(12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 157011377
(11R)-20-methoxy-15-(6-oxo-1H-pyrazine-3-carbonyl)-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
CID 135099903
(11R)-15-[(2R)-2-hydroxypropanoyl]-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
CID 137343321
(11R)-20-methoxy-15-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
CID 137288336
(11R)-15-(4-hydroxycyclohexanecarbonyl)-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
CID 135110225
(11R)-15-(2,3-dimethylquinoxaline-6-carbonyl)-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
CID 135095952
(11R)-20-methoxy-15-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
CID 135116079
(11R)-15-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
CID 137337062

Frequently Asked Questions

What is the IUPAC name of (12R)-16-(imidazo[1,2-b]pyridazine-3-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?
The IUPAC name of (12R)-16-(imidazo[1,2-b]pyridazine-3-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione (CID 157016134) is (12R)-16-(imidazo[1,2-b]pyridazine-3-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione.
What is the SMILES notation for (12R)-16-(imidazo[1,2-b]pyridazine-3-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?
The canonical SMILES for (12R)-16-(imidazo[1,2-b]pyridazine-3-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione is COc1ccc2cc1OCCCN(C(=O)c1cnc3cccnn13)CC(=O)N[C@H](C(C)C)C(=O)NCCCn1ccnc1-2.
What is the InChIKey of (12R)-16-(imidazo[1,2-b]pyridazine-3-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?
The InChIKey is VGJRGKKMSUVSMH-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H36N8O5/c1-20(2)27-29(40)32-10-5-13-36-15-12-31-28(36)21-8-9-23(42-3)24(17-21)43-16-6-14-37(19-26(39)35-27)30(41)22-18-33-25-7-4-11-34-38(22)25/h4,7-9,11-12,15,17-18,20,27H,5-6,10,13-14,16,19H2,1-3H3,(H,32,40)(H,35,39)/t27-/m1/s1.
What are the key properties of (12R)-16-(imidazo[1,2-b]pyridazine-3-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?
(12R)-16-(imidazo[1,2-b]pyridazine-3-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione has a molecular weight of 588.67 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-16-(imidazo[1,2-b]pyridazine-3-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione is sourced from PubChem (CID 157016134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).