(5S)-5-[[[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]methylamino]methyl]pyrrolidin-2-one

C38H40Cl2N6O3 — CID 170697814

About (5S)-5-[[[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]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[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]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170697814) has the molecular formula C38H40Cl2N6O3 and a molecular weight of 699.68 g/mol. Its IUPAC name is (5S)-5-[[[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]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[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]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 170697814
• Molecular Formula: C38H40Cl2N6O3
• Molecular Weight: 699.68 g/mol
• Exact Mass: 698.25
• IUPAC Name: (5S)-5-[[[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]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CCC[C@H]5NC[C@H]4CCC(=O)N4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C38H40Cl2N6O3/c1-49-38-24(19-41-20-25-10-14-33(47)44-25)9-13-32(46-38)30-6-3-5-28(35(30)39)29-16-17-42-37(36(29)40)23-8-12-27-22(18-23)4-2-7-31(27)43-21-26-11-15-34(48)45-26/h3,5-6,8-9,12-13,16-18,25-26,31,41,43H,2,4,7,10-11,14-15,19-21H2,1H3,(H,44,47)(H,45,48)/t25-,26+,31+/m0/s1
• InChIKey: MARRCPPHISMRRF-ADRXYBOHSA-N
• XLogP: 6.41
• TPSA: 117.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.68
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[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]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[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]methylamino]methyl]pyrrolidin-2-one (CID 170697814) is (5S)-5-[[[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]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[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]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[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]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CCC[C@H]5NC[C@H]4CCC(=O)N4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[[[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]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is MARRCPPHISMRRF-ADRXYBOHSA-N. The full InChI is InChI=1S/C38H40Cl2N6O3/c1-49-38-24(19-41-20-25-10-14-33(47)44-25)9-13-32(46-38)30-6-3-5-28(35(30)39)29-16-17-42-37(36(29)40)23-8-12-27-22(18-23)4-2-7-31(27)43-21-26-11-15-34(48)45-26/h3,5-6,8-9,12-13,16-18,25-26,31,41,43H,2,4,7,10-11,14-15,19-21H2,1H3,(H,44,47)(H,45,48)/t25-,26+,31+/m0/s1.

What are the key properties of (5S)-5-[[[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]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[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]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 699.68 g/mol, XLogP of 6.41, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[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]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170697814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).