1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)phenyl]urea

C34H42N8O4 — CID 123829937

IUPAC1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)phenyl]urea
SMILESCN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5c(n4)N4CCOCC4C5)cc3)cc2)CC1
InChIInChI=1S/C34H42N8O4/c1-39(2)27-11-13-41(14-12-27)33(43)24-5-9-26(10-6-24)36-34(44)35-25-7-3-23(4-8-25)30-37-31(40-15-18-45-19-16-40)29-21-28-22-46-20-17-42(28)32(29)38-30/h3-10,27-28H,11-22H2,1-2H3,(H2,35,36,44)
InChIKeyRXQPTZNMBMTMIT-UHFFFAOYSA-N
MW626.76 g/mol
LogP3.55
Rot. Bonds6

About 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)phenyl]urea

1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)phenyl]urea (PubChem CID 123829937) has the molecular formula C34H42N8O4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)phenyl]urea
PubChem CID123829937
Molecular FormulaC34H42N8O4
Molecular Weight626.76 g/mol
Exact Mass626.33
IUPAC Name1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)phenyl]urea
SMILESCN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5c(n4)N4CCOCC4C5)cc3)cc2)CC1
InChIInChI=1S/C34H42N8O4/c1-39(2)27-11-13-41(14-12-27)33(43)24-5-9-26(10-6-24)36-34(44)35-25-7-3-23(4-8-25)30-37-31(40-15-18-45-19-16-40)29-21-28-22-46-20-17-42(28)32(29)38-30/h3-10,27-28H,11-22H2,1-2H3,(H2,35,36,44)
InChIKeyRXQPTZNMBMTMIT-UHFFFAOYSA-N
XLogP3.55
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.76
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)phenyl]urea with MolForge

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Related Compounds

1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea
CID 42634969
1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 69051616
1-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 67029321
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 68760006
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-methylsulfonyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 68761181
2-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-N-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]acetamide
CID 159121956
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid
CID 159819133
1-methyl-3-[5-[(9R)-6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-2-pyridinyl]urea
CID 118000039
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
CID 118084841
1-[4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide
CID 166634213
4-[[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea;methane;1-methylpiperazine
CID 159164191
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 66585865

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)phenyl]urea?
The IUPAC name of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)phenyl]urea (CID 123829937) is 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)phenyl]urea?
The canonical SMILES for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)phenyl]urea is CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5c(n4)N4CCOCC4C5)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)phenyl]urea?
The InChIKey is RXQPTZNMBMTMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O4/c1-39(2)27-11-13-41(14-12-27)33(43)24-5-9-26(10-6-24)36-34(44)35-25-7-3-23(4-8-25)30-37-31(40-15-18-45-19-16-40)29-21-28-22-46-20-17-42(28)32(29)38-30/h3-10,27-28H,11-22H2,1-2H3,(H2,35,36,44).
What are the key properties of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)phenyl]urea?
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)phenyl]urea has a molecular weight of 626.76 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)phenyl]urea is sourced from PubChem (CID 123829937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).