(2S)-2-[6-(7-azaspiro[3.5]nonan-7-ylmethyl)-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C45H54ClN7O4 — CID 142399017

About (2S)-2-[6-(7-azaspiro[3.5]nonan-7-ylmethyl)-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[6-(7-azaspiro[3.5]nonan-7-ylmethyl)-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 142399017) has the molecular formula C45H54ClN7O4 and a molecular weight of 792.43 g/mol. Its IUPAC name is (2S)-2-[6-(7-azaspiro[3.5]nonan-7-ylmethyl)-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[6-(7-azaspiro[3.5]nonan-7-ylmethyl)-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 142399017
• Molecular Formula: C45H54ClN7O4
• Molecular Weight: 792.43 g/mol
• Exact Mass: 791.39
• IUPAC Name: (2S)-2-[6-(7-azaspiro[3.5]nonan-7-ylmethyl)-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC1(C)CCN(c2c(-c3ccc4c(c3)CCN(c3ncnc5c3oc3ncccc35)C4)c(CN3CCC4(CCC4)CC3)nc(Cl)c2[C@H](OC(C)(C)C)C(=O)O)CC1
• InChI: InChI=1S/C45H54ClN7O4/c1-43(2,3)57-37(42(54)55)34-36(52-22-14-44(4,5)15-23-52)33(32(50-39(34)46)26-51-20-16-45(17-21-51)12-7-13-45)29-9-10-30-25-53(19-11-28(30)24-29)40-38-35(48-27-49-40)31-8-6-18-47-41(31)56-38/h6,8-10,18,24,27,37H,7,11-17,19-23,25-26H2,1-5H3,(H,54,55)/t37-/m0/s1
• InChIKey: YHNWORGXMKRUMQ-QNGWXLTQSA-N
• XLogP: 9.38
• TPSA: 120.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.43
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(7-azaspiro[3.5]nonan-7-ylmethyl)-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[6-(7-azaspiro[3.5]nonan-7-ylmethyl)-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 142399017) is (2S)-2-[6-(7-azaspiro[3.5]nonan-7-ylmethyl)-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[6-(7-azaspiro[3.5]nonan-7-ylmethyl)-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[6-(7-azaspiro[3.5]nonan-7-ylmethyl)-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC1(C)CCN(c2c(-c3ccc4c(c3)CCN(c3ncnc5c3oc3ncccc35)C4)c(CN3CCC4(CCC4)CC3)nc(Cl)c2[C@H](OC(C)(C)C)C(=O)O)CC1.

What is the InChIKey of (2S)-2-[6-(7-azaspiro[3.5]nonan-7-ylmethyl)-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is YHNWORGXMKRUMQ-QNGWXLTQSA-N. The full InChI is InChI=1S/C45H54ClN7O4/c1-43(2,3)57-37(42(54)55)34-36(52-22-14-44(4,5)15-23-52)33(32(50-39(34)46)26-51-20-16-45(17-21-51)12-7-13-45)29-9-10-30-25-53(19-11-28(30)24-29)40-38-35(48-27-49-40)31-8-6-18-47-41(31)56-38/h6,8-10,18,24,27,37H,7,11-17,19-23,25-26H2,1-5H3,(H,54,55)/t37-/m0/s1.

What are the key properties of (2S)-2-[6-(7-azaspiro[3.5]nonan-7-ylmethyl)-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[6-(7-azaspiro[3.5]nonan-7-ylmethyl)-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 792.43 g/mol, XLogP of 9.38, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[6-(7-azaspiro[3.5]nonan-7-ylmethyl)-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 142399017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).