1-(1-adamantyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea

C35H38N4O3 — CID 3494110

IUPAC1-(1-adamantyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea
SMILESO=C(Nc1ccc(N2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H38N4O3/c40-33(32-28-5-1-3-7-30(28)42-31-8-4-2-6-29(31)32)39-15-13-38(14-16-39)27-11-9-26(10-12-27)36-34(41)37-35-20-23-17-24(21-35)19-25(18-23)22-35/h1-12,23-25,32H,13-22H2,(H2,36,37,41)
InChIKeyYYSVVPAWTLPBDH-UHFFFAOYSA-N
MW562.71 g/mol
LogP6.36
Rot. Bonds4

About 1-(1-adamantyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea

1-(1-adamantyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea (PubChem CID 3494110) has the molecular formula C35H38N4O3 and a molecular weight of 562.71 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea
PubChem CID3494110
Molecular FormulaC35H38N4O3
Molecular Weight562.71 g/mol
Exact Mass562.29
IUPAC Name1-(1-adamantyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea
SMILESO=C(Nc1ccc(N2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H38N4O3/c40-33(32-28-5-1-3-7-30(28)42-31-8-4-2-6-29(31)32)39-15-13-38(14-16-39)27-11-9-26(10-12-27)36-34(41)37-35-20-23-17-24(21-35)19-25(18-23)22-35/h1-12,23-25,32H,13-22H2,(H2,36,37,41)
InChIKeyYYSVVPAWTLPBDH-UHFFFAOYSA-N
XLogP6.36
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea
CID 1058024
2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide
CID 1057849
ethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate
CID 1058018
2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide
CID 4028565
2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 1057877
3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 1057861
[4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 2862465
1-(1-adamantyl)-3-[4-(4-methoxypiperidin-1-yl)phenyl]urea
CID 90595914
4-(1-adamantylcarbamoylamino)benzamide
CID 108896054
1-(1-adamantyl)-3-(4-tert-butylphenyl)urea
CID 108884866
[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 46600637
(4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone
CID 17164721

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea (CID 3494110) is 1-(1-adamantyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea is O=C(Nc1ccc(N2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)cc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea?
The InChIKey is YYSVVPAWTLPBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O3/c40-33(32-28-5-1-3-7-30(28)42-31-8-4-2-6-29(31)32)39-15-13-38(14-16-39)27-11-9-26(10-12-27)36-34(41)37-35-20-23-17-24(21-35)19-25(18-23)22-35/h1-12,23-25,32H,13-22H2,(H2,36,37,41).
What are the key properties of 1-(1-adamantyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea?
1-(1-adamantyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea has a molecular weight of 562.71 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea is sourced from PubChem (CID 3494110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).