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

C30H35N7O3 — CID 70154952

IUPAC1-morpholin-4-yl-3-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea
SMILESO=C(Nc1cccc2c1C(=O)c1c(-c3ccc(N4CCC(N5CCCC5)CC4)cc3)n[nH]c1-2)NN1CCOCC1
InChIInChI=1S/C30H35N7O3/c38-29-25-23(4-3-5-24(25)31-30(39)34-37-16-18-40-19-17-37)28-26(29)27(32-33-28)20-6-8-21(9-7-20)36-14-10-22(11-15-36)35-12-1-2-13-35/h3-9,22H,1-2,10-19H2,(H,32,33)(H2,31,34,39)
InChIKeyVABBKKBAHLMVAR-UHFFFAOYSA-N
MW541.66 g/mol
LogP3.72
Rot. Bonds5

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

1-morpholin-4-yl-3-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea (PubChem CID 70154952) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is 1-morpholin-4-yl-3-[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-3-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea
PubChem CID70154952
Molecular FormulaC30H35N7O3
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC Name1-morpholin-4-yl-3-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea
SMILESO=C(Nc1cccc2c1C(=O)c1c(-c3ccc(N4CCC(N5CCCC5)CC4)cc3)n[nH]c1-2)NN1CCOCC1
InChIInChI=1S/C30H35N7O3/c38-29-25-23(4-3-5-24(25)31-30(39)34-37-16-18-40-19-17-37)28-26(29)27(32-33-28)20-6-8-21(9-7-20)36-14-10-22(11-15-36)35-12-1-2-13-35/h3-9,22H,1-2,10-19H2,(H,32,33)(H2,31,34,39)
InChIKeyVABBKKBAHLMVAR-UHFFFAOYSA-N
XLogP3.72
TPSA105.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-3-[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-3-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea (CID 70154952) is 1-morpholin-4-yl-3-[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-3-[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-3-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea is O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(N4CCC(N5CCCC5)CC4)cc3)n[nH]c1-2)NN1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-3-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea?
The InChIKey is VABBKKBAHLMVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3/c38-29-25-23(4-3-5-24(25)31-30(39)34-37-16-18-40-19-17-37)28-26(29)27(32-33-28)20-6-8-21(9-7-20)36-14-10-22(11-15-36)35-12-1-2-13-35/h3-9,22H,1-2,10-19H2,(H,32,33)(H2,31,34,39).
What are the key properties of 1-morpholin-4-yl-3-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea?
1-morpholin-4-yl-3-[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 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-3-[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 70154952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).