3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea

C27H34N8O3 — CID 174180143

IUPAC3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea
SMILESCc1nc(N(C)C(=O)Nc2cc(N3CCC4(CCOC4)C3)c(C#N)cn2)ccc1CN1CCN(C)CC1=O
InChIInChI=1S/C27H34N8O3/c1-19-20(15-34-10-9-32(2)16-25(34)36)4-5-24(30-19)33(3)26(37)31-23-12-22(21(13-28)14-29-23)35-8-6-27(17-35)7-11-38-18-27/h4-5,12,14H,6-11,15-18H2,1-3H3,(H,29,31,37)
InChIKeyMGKCZRHWEUOFEK-UHFFFAOYSA-N
MW518.62 g/mol
LogP2.22
Rot. Bonds5

About 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea

3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea (PubChem CID 174180143) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea.

Molecular Properties

Compound Name3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea
PubChem CID174180143
Molecular FormulaC27H34N8O3
Molecular Weight518.62 g/mol
Exact Mass518.28
IUPAC Name3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea
SMILESCc1nc(N(C)C(=O)Nc2cc(N3CCC4(CCOC4)C3)c(C#N)cn2)ccc1CN1CCN(C)CC1=O
InChIInChI=1S/C27H34N8O3/c1-19-20(15-34-10-9-32(2)16-25(34)36)4-5-24(30-19)33(3)26(37)31-23-12-22(21(13-28)14-29-23)35-8-6-27(17-35)7-11-38-18-27/h4-5,12,14H,6-11,15-18H2,1-3H3,(H,29,31,37)
InChIKeyMGKCZRHWEUOFEK-UHFFFAOYSA-N
XLogP2.22
TPSA117.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea?
The IUPAC name of 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea (CID 174180143) is 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea.
What is the SMILES notation for 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea?
The canonical SMILES for 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea is Cc1nc(N(C)C(=O)Nc2cc(N3CCC4(CCOC4)C3)c(C#N)cn2)ccc1CN1CCN(C)CC1=O.
What is the InChIKey of 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea?
The InChIKey is MGKCZRHWEUOFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O3/c1-19-20(15-34-10-9-32(2)16-25(34)36)4-5-24(30-19)33(3)26(37)31-23-12-22(21(13-28)14-29-23)35-8-6-27(17-35)7-11-38-18-27/h4-5,12,14H,6-11,15-18H2,1-3H3,(H,29,31,37).
What are the key properties of 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea?
3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea has a molecular weight of 518.62 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea is sourced from PubChem (CID 174180143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).