1-morpholin-4-yl-1-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea

C30H35N7O3 — CID 22449106

IUPAC1-morpholin-4-yl-1-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea
SMILESNC(=O)N(c1cccc2c1C(=O)c1c(-c3ccc(N4CCC(N5CCCC5)CC4)cc3)n[nH]c1-2)N1CCOCC1
InChIInChI=1S/C30H35N7O3/c31-30(39)37(36-16-18-40-19-17-36)24-5-3-4-23-25(24)29(38)26-27(32-33-28(23)26)20-6-8-21(9-7-20)35-14-10-22(11-15-35)34-12-1-2-13-34/h3-9,22H,1-2,10-19H2,(H2,31,39)(H,32,33)
InChIKeyCNFWABFTUUFCLU-UHFFFAOYSA-N
MW541.66 g/mol
LogP3.48
Rot. Bonds5

About 1-morpholin-4-yl-1-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea

1-morpholin-4-yl-1-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea (PubChem CID 22449106) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is 1-morpholin-4-yl-1-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-morpholin-4-yl-1-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea
PubChem CID22449106
Molecular FormulaC30H35N7O3
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC Name1-morpholin-4-yl-1-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea
SMILESNC(=O)N(c1cccc2c1C(=O)c1c(-c3ccc(N4CCC(N5CCCC5)CC4)cc3)n[nH]c1-2)N1CCOCC1
InChIInChI=1S/C30H35N7O3/c31-30(39)37(36-16-18-40-19-17-36)24-5-3-4-23-25(24)29(38)26-27(32-33-28(23)26)20-6-8-21(9-7-20)35-14-10-22(11-15-35)34-12-1-2-13-34/h3-9,22H,1-2,10-19H2,(H2,31,39)(H,32,33)
InChIKeyCNFWABFTUUFCLU-UHFFFAOYSA-N
XLogP3.48
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-1-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea?
The IUPAC name of 1-morpholin-4-yl-1-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea (CID 22449106) is 1-morpholin-4-yl-1-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea.
What is the SMILES notation for 1-morpholin-4-yl-1-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea?
The canonical SMILES for 1-morpholin-4-yl-1-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea is NC(=O)N(c1cccc2c1C(=O)c1c(-c3ccc(N4CCC(N5CCCC5)CC4)cc3)n[nH]c1-2)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-1-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea?
The InChIKey is CNFWABFTUUFCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3/c31-30(39)37(36-16-18-40-19-17-36)24-5-3-4-23-25(24)29(38)26-27(32-33-28(23)26)20-6-8-21(9-7-20)35-14-10-22(11-15-35)34-12-1-2-13-34/h3-9,22H,1-2,10-19H2,(H2,31,39)(H,32,33).
What are the key properties of 1-morpholin-4-yl-1-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea?
1-morpholin-4-yl-1-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea has a molecular weight of 541.66 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-1-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea is sourced from PubChem (CID 22449106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).