(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

C29H35N9O5 — CID 162630739

About (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

(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 (PubChem CID 162630739) has the molecular formula C29H35N9O5 and a molecular weight of 589.66 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 162630739
• Molecular Formula: C29H35N9O5
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.28
• IUPAC Name: (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
• SMILES: COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)c1cnc3cccnn13)CCCNC2=O
• InChI: InChI=1S/C29H35N9O5/c1-18(2)26-27-33-19(3)35-37(27)13-14-43-23-15-20(8-9-22(23)42-4)28(40)30-10-6-12-36(17-25(39)34-26)29(41)21-16-31-24-7-5-11-32-38(21)24/h5,7-9,11,15-16,18,26H,6,10,12-14,17H2,1-4H3,(H,30,40)(H,34,39)/t26-/m0/s1
• InChIKey: HYTJZYHDBAPSOX-SANMLTNESA-N
• XLogP: 1.81
• TPSA: 157.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)c1cnc3cccnn13)CCCNC2=O.

What is the InChIKey of (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?

The InChIKey is HYTJZYHDBAPSOX-SANMLTNESA-N. The full InChI is InChI=1S/C29H35N9O5/c1-18(2)26-27-33-19(3)35-37(27)13-14-43-23-15-20(8-9-22(23)42-4)28(40)30-10-6-12-36(17-25(39)34-26)29(41)21-16-31-24-7-5-11-32-38(21)24/h5,7-9,11,15-16,18,26H,6,10,12-14,17H2,1-4H3,(H,30,40)(H,34,39)/t26-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 589.66 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 162630739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).