2-[[6-[2-chloro-3-[3-chloro-2-[(5R)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one

C39H40Cl2N6O3 — CID 170697840

About 2-[[6-[2-chloro-3-[3-chloro-2-[(5R)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one

2-[[6-[2-chloro-3-[3-chloro-2-[(5R)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 170697840) has the molecular formula C39H40Cl2N6O3 and a molecular weight of 711.69 g/mol. Its IUPAC name is 2-[[6-[2-chloro-3-[3-chloro-2-[(5R)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[[6-[2-chloro-3-[3-chloro-2-[(5R)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
• PubChem CID: 170697840
• Molecular Formula: C39H40Cl2N6O3
• Molecular Weight: 711.69 g/mol
• Exact Mass: 710.25
• IUPAC Name: 2-[[6-[2-chloro-3-[3-chloro-2-[(5R)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
• SMILES: COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CCC[C@H]5NC[C@H]4CCC(=O)N4)c3Cl)c2Cl)ccc1CN1CC2(CNC(=O)C2)C1
• InChI: InChI=1S/C39H40Cl2N6O3/c1-50-38-25(19-47-21-39(22-47)17-34(49)44-20-39)9-12-32(46-38)30-6-3-5-28(35(30)40)29-14-15-42-37(36(29)41)24-8-11-27-23(16-24)4-2-7-31(27)43-18-26-10-13-33(48)45-26/h3,5-6,8-9,11-12,14-16,26,31,43H,2,4,7,10,13,17-22H2,1H3,(H,44,49)(H,45,48)/t26-,31-/m1/s1
• InChIKey: UIHBMVCDUVAHMW-MXBOTTGLSA-N
• XLogP: 6.36
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.69
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-chloro-3-[3-chloro-2-[(5R)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?

The IUPAC name of 2-[[6-[2-chloro-3-[3-chloro-2-[(5R)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one (CID 170697840) is 2-[[6-[2-chloro-3-[3-chloro-2-[(5R)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one.

What is the SMILES notation for 2-[[6-[2-chloro-3-[3-chloro-2-[(5R)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?

The canonical SMILES for 2-[[6-[2-chloro-3-[3-chloro-2-[(5R)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CCC[C@H]5NC[C@H]4CCC(=O)N4)c3Cl)c2Cl)ccc1CN1CC2(CNC(=O)C2)C1.

What is the InChIKey of 2-[[6-[2-chloro-3-[3-chloro-2-[(5R)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?

The InChIKey is UIHBMVCDUVAHMW-MXBOTTGLSA-N. The full InChI is InChI=1S/C39H40Cl2N6O3/c1-50-38-25(19-47-21-39(22-47)17-34(49)44-20-39)9-12-32(46-38)30-6-3-5-28(35(30)40)29-14-15-42-37(36(29)41)24-8-11-27-23(16-24)4-2-7-31(27)43-18-26-10-13-33(48)45-26/h3,5-6,8-9,11-12,14-16,26,31,43H,2,4,7,10,13,17-22H2,1H3,(H,44,49)(H,45,48)/t26-,31-/m1/s1.

What are the key properties of 2-[[6-[2-chloro-3-[3-chloro-2-[(5R)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?

2-[[6-[2-chloro-3-[3-chloro-2-[(5R)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 711.69 g/mol, XLogP of 6.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-chloro-3-[3-chloro-2-[(5R)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 170697840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).