1-[3-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea

C28H38N8O4 — CID 70155406

IUPAC1-[3-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea
SMILESCN(C)C1CCN(C(=O)N2CCC(C3=C4C(=O)c5c(NC(=O)NN6CCOCC6)cccc5C4N=N3)CC2)CC1
InChIInChI=1S/C28H38N8O4/c1-33(2)19-8-12-35(13-9-19)28(39)34-10-6-18(7-11-34)24-23-25(31-30-24)20-4-3-5-21(22(20)26(23)37)29-27(38)32-36-14-16-40-17-15-36/h3-5,18-19,25H,6-17H2,1-2H3,(H2,29,32,38)
InChIKeyFQVIOTJQUWWPHO-UHFFFAOYSA-N
MW550.66 g/mol
LogP2.87
Rot. Bonds4

About 1-[3-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea

1-[3-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea (PubChem CID 70155406) has the molecular formula C28H38N8O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is 1-[3-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea.

Molecular Properties

Compound Name1-[3-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea
PubChem CID70155406
Molecular FormulaC28H38N8O4
Molecular Weight550.66 g/mol
Exact Mass550.30
IUPAC Name1-[3-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea
SMILESCN(C)C1CCN(C(=O)N2CCC(C3=C4C(=O)c5c(NC(=O)NN6CCOCC6)cccc5C4N=N3)CC2)CC1
InChIInChI=1S/C28H38N8O4/c1-33(2)19-8-12-35(13-9-19)28(39)34-10-6-18(7-11-34)24-23-25(31-30-24)20-4-3-5-21(22(20)26(23)37)29-27(38)32-36-14-16-40-17-15-36/h3-5,18-19,25H,6-17H2,1-2H3,(H2,29,32,38)
InChIKeyFQVIOTJQUWWPHO-UHFFFAOYSA-N
XLogP2.87
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea?
The IUPAC name of 1-[3-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea (CID 70155406) is 1-[3-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea.
What is the SMILES notation for 1-[3-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea?
The canonical SMILES for 1-[3-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea is CN(C)C1CCN(C(=O)N2CCC(C3=C4C(=O)c5c(NC(=O)NN6CCOCC6)cccc5C4N=N3)CC2)CC1.
What is the InChIKey of 1-[3-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea?
The InChIKey is FQVIOTJQUWWPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O4/c1-33(2)19-8-12-35(13-9-19)28(39)34-10-6-18(7-11-34)24-23-25(31-30-24)20-4-3-5-21(22(20)26(23)37)29-27(38)32-36-14-16-40-17-15-36/h3-5,18-19,25H,6-17H2,1-2H3,(H2,29,32,38).
What are the key properties of 1-[3-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea?
1-[3-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea has a molecular weight of 550.66 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea is sourced from PubChem (CID 70155406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).