7-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid

C39H42Cl2N6O6 — CID 170234660

IUPAC7-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc(C)c(CN5CC(C(=O)O)C6(CCOC6)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNCC1CCC(=O)N1
InChIInChI=1S/C39H42Cl2N6O6/c1-22-14-30(45-36(51-2)28(22)18-47-19-29(38(49)50)39(20-47)12-13-53-21-39)26-8-4-6-24(34(26)40)25-7-5-9-27(35(25)41)31-17-43-32(37(46-31)52-3)16-42-15-23-10-11-33(48)44-23/h4-9,14,17,23,29,42H,10-13,15-16,18-21H2,1-3H3,(H,44,48)(H,49,50)
InChIKeyDSEHDARYKIBESU-UHFFFAOYSA-N
MW761.71 g/mol
LogP5.80
Rot. Bonds12

About 7-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid

7-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid (PubChem CID 170234660) has the molecular formula C39H42Cl2N6O6 and a molecular weight of 761.71 g/mol. Its IUPAC name is 7-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid.

Molecular Properties

Compound Name7-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid
PubChem CID170234660
Molecular FormulaC39H42Cl2N6O6
Molecular Weight761.71 g/mol
Exact Mass760.25
IUPAC Name7-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc(C)c(CN5CC(C(=O)O)C6(CCOC6)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNCC1CCC(=O)N1
InChIInChI=1S/C39H42Cl2N6O6/c1-22-14-30(45-36(51-2)28(22)18-47-19-29(38(49)50)39(20-47)12-13-53-21-39)26-8-4-6-24(34(26)40)25-7-5-9-27(35(25)41)31-17-43-32(37(46-31)52-3)16-42-15-23-10-11-33(48)44-23/h4-9,14,17,23,29,42H,10-13,15-16,18-21H2,1-3H3,(H,44,48)(H,49,50)
InChIKeyDSEHDARYKIBESU-UHFFFAOYSA-N
XLogP5.80
TPSA148.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.71
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid with MolForge

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Related Compounds

5-[[[5-[3-[3-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170234666
5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylmethylamino)methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170234644
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclopentylmethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170232090
5-[[[5-[3-[3-[5-(azetidin-1-ylmethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170232703
2-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-N-methylacetamide
CID 139430386
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139457800
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139430223
5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(oxolan-3-yl)pyrrolidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170233206
5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170233606
5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1-oxo-1λ4-thia-6-azaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170232646
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139430352
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139429908

Frequently Asked Questions

What is the IUPAC name of 7-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid?
The IUPAC name of 7-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid (CID 170234660) is 7-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid.
What is the SMILES notation for 7-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid?
The canonical SMILES for 7-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid is COc1nc(-c2cccc(-c3cccc(-c4cc(C)c(CN5CC(C(=O)O)C6(CCOC6)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNCC1CCC(=O)N1.
What is the InChIKey of 7-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid?
The InChIKey is DSEHDARYKIBESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42Cl2N6O6/c1-22-14-30(45-36(51-2)28(22)18-47-19-29(38(49)50)39(20-47)12-13-53-21-39)26-8-4-6-24(34(26)40)25-7-5-9-27(35(25)41)31-17-43-32(37(46-31)52-3)16-42-15-23-10-11-33(48)44-23/h4-9,14,17,23,29,42H,10-13,15-16,18-21H2,1-3H3,(H,44,48)(H,49,50).
What are the key properties of 7-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid?
7-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid has a molecular weight of 761.71 g/mol, XLogP of 5.80, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid is sourced from PubChem (CID 170234660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).