1-[4-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

C39H43N9O3 — CID 167288792

IUPAC1-[4-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2ccc(N3CC(CN4CCN(c5ccc(-c6nccc(-c7cc8c([nH]7)C7(CCCC7)CNC8=O)n6)cc5)CC4)C3)cc2)C(=O)N1
InChIInChI=1S/C39H43N9O3/c49-34-12-16-48(38(51)44-34)30-9-7-29(8-10-30)47-23-26(24-47)22-45-17-19-46(20-18-45)28-5-3-27(4-6-28)36-40-15-11-32(43-36)33-21-31-35(42-33)39(13-1-2-14-39)25-41-37(31)50/h3-11,15,21,26,42H,1-2,12-14,16-20,22-25H2,(H,41,50)(H,44,49,51)
InChIKeyRLGHDZPCLGVZLF-UHFFFAOYSA-N
MW685.83 g/mol
LogP4.40
Rot. Bonds7

About 1-[4-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

1-[4-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 167288792) has the molecular formula C39H43N9O3 and a molecular weight of 685.83 g/mol. Its IUPAC name is 1-[4-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[4-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID167288792
Molecular FormulaC39H43N9O3
Molecular Weight685.83 g/mol
Exact Mass685.35
IUPAC Name1-[4-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2ccc(N3CC(CN4CCN(c5ccc(-c6nccc(-c7cc8c([nH]7)C7(CCCC7)CNC8=O)n6)cc5)CC4)C3)cc2)C(=O)N1
InChIInChI=1S/C39H43N9O3/c49-34-12-16-48(38(51)44-34)30-9-7-29(8-10-30)47-23-26(24-47)22-45-17-19-46(20-18-45)28-5-3-27(4-6-28)36-40-15-11-32(43-36)33-21-31-35(42-33)39(13-1-2-14-39)25-41-37(31)50/h3-11,15,21,26,42H,1-2,12-14,16-20,22-25H2,(H,41,50)(H,44,49,51)
InChIKeyRLGHDZPCLGVZLF-UHFFFAOYSA-N
XLogP4.40
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.83
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[4-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (CID 167288792) is 1-[4-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[4-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[4-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is O=C1CCN(c2ccc(N3CC(CN4CCN(c5ccc(-c6nccc(-c7cc8c([nH]7)C7(CCCC7)CNC8=O)n6)cc5)CC4)C3)cc2)C(=O)N1.
What is the InChIKey of 1-[4-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is RLGHDZPCLGVZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N9O3/c49-34-12-16-48(38(51)44-34)30-9-7-29(8-10-30)47-23-26(24-47)22-45-17-19-46(20-18-45)28-5-3-27(4-6-28)36-40-15-11-32(43-36)33-21-31-35(42-33)39(13-1-2-14-39)25-41-37(31)50/h3-11,15,21,26,42H,1-2,12-14,16-20,22-25H2,(H,41,50)(H,44,49,51).
What are the key properties of 1-[4-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
1-[4-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 685.83 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 167288792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).