2-[[5-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one

C33H31Cl2N7O3 — CID 139430056

IUPAC2-[[5-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3Cl)c2Cl)ccc1C1=NCCN1
InChIInChI=1S/C33H31Cl2N7O3/c1-44-31-23(30-36-13-14-37-30)9-10-24(39-31)21-7-3-5-19(28(21)34)20-6-4-8-22(29(20)35)25-15-38-26(32(40-25)45-2)16-42-17-33(18-42)12-11-27(43)41-33/h3-10,15H,11-14,16-18H2,1-2H3,(H,36,37)(H,41,43)
InChIKeyKMKPVPMGWBHJGP-UHFFFAOYSA-N
MW644.56 g/mol
LogP5.01
Rot. Bonds8

About 2-[[5-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one

2-[[5-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 139430056) has the molecular formula C33H31Cl2N7O3 and a molecular weight of 644.56 g/mol. Its IUPAC name is 2-[[5-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[5-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID139430056
Molecular FormulaC33H31Cl2N7O3
Molecular Weight644.56 g/mol
Exact Mass643.19
IUPAC Name2-[[5-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3Cl)c2Cl)ccc1C1=NCCN1
InChIInChI=1S/C33H31Cl2N7O3/c1-44-31-23(30-36-13-14-37-30)9-10-24(39-31)21-7-3-5-19(28(21)34)20-6-4-8-22(29(20)35)25-15-38-26(32(40-25)45-2)16-42-17-33(18-42)12-11-27(43)41-33/h3-10,15H,11-14,16-18H2,1-2H3,(H,36,37)(H,41,43)
InChIKeyKMKPVPMGWBHJGP-UHFFFAOYSA-N
XLogP5.01
TPSA113.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.56
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[5-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (CID 139430056) is 2-[[5-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[5-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[5-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3Cl)c2Cl)ccc1C1=NCCN1.
What is the InChIKey of 2-[[5-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is KMKPVPMGWBHJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2N7O3/c1-44-31-23(30-36-13-14-37-30)9-10-24(39-31)21-7-3-5-19(28(21)34)20-6-4-8-22(29(20)35)25-15-38-26(32(40-25)45-2)16-42-17-33(18-42)12-11-27(43)41-33/h3-10,15H,11-14,16-18H2,1-2H3,(H,36,37)(H,41,43).
What are the key properties of 2-[[5-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[[5-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 644.56 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 139430056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).