(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C35H38Cl2N6O4 — CID 139429818

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCOCC1
InChIInChI=1S/C35H38Cl2N6O4/c1-45-34-21(17-39-22-13-15-47-16-14-22)9-11-28(42-34)26-7-3-5-24(32(26)36)25-6-4-8-27(33(25)37)29-20-40-30(35(43-29)46-2)19-38-18-23-10-12-31(44)41-23/h3-9,11,20,22-23,38-39H,10,12-19H2,1-2H3,(H,41,44)/t23-/m0/s1
InChIKeyVNTKOCIISVJWKM-QHCPKHFHSA-N
MW677.63 g/mol
LogP5.83
Rot. Bonds12

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139429818) has the molecular formula C35H38Cl2N6O4 and a molecular weight of 677.63 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139429818
Molecular FormulaC35H38Cl2N6O4
Molecular Weight677.63 g/mol
Exact Mass676.23
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCOCC1
InChIInChI=1S/C35H38Cl2N6O4/c1-45-34-21(17-39-22-13-15-47-16-14-22)9-11-28(42-34)26-7-3-5-24(32(26)36)25-6-4-8-27(33(25)37)29-20-40-30(35(43-29)46-2)19-38-18-23-10-12-31(44)41-23/h3-9,11,20,22-23,38-39H,10,12-19H2,1-2H3,(H,41,44)/t23-/m0/s1
InChIKeyVNTKOCIISVJWKM-QHCPKHFHSA-N
XLogP5.83
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.63
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139429818) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCOCC1.
What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is VNTKOCIISVJWKM-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H38Cl2N6O4/c1-45-34-21(17-39-22-13-15-47-16-14-22)9-11-28(42-34)26-7-3-5-24(32(26)36)25-6-4-8-27(33(25)37)29-20-40-30(35(43-29)46-2)19-38-18-23-10-12-31(44)41-23/h3-9,11,20,22-23,38-39H,10,12-19H2,1-2H3,(H,41,44)/t23-/m0/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 677.63 g/mol, XLogP of 5.83, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139429818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).