1-morpholin-4-yl-3-phenyl-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1-(1,3,5-triazin-2-yl)urea

C30H36N8O3 — CID 67442055

IUPAC1-morpholin-4-yl-3-phenyl-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1-(1,3,5-triazin-2-yl)urea
SMILESO=C(c1ccc(N(C(=O)N(c2ncncn2)N2CCOCC2)c2ccccc2)cc1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C30H36N8O3/c39-28(35-16-12-25(13-17-35)34-14-4-5-15-34)24-8-10-27(11-9-24)37(26-6-2-1-3-7-26)30(40)38(29-32-22-31-23-33-29)36-18-20-41-21-19-36/h1-3,6-11,22-23,25H,4-5,12-21H2
InChIKeyRQDDNHSOARGUKZ-UHFFFAOYSA-N
MW556.67 g/mol
LogP3.58
Rot. Bonds6

About 1-morpholin-4-yl-3-phenyl-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1-(1,3,5-triazin-2-yl)urea

1-morpholin-4-yl-3-phenyl-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1-(1,3,5-triazin-2-yl)urea (PubChem CID 67442055) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 1-morpholin-4-yl-3-phenyl-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1-(1,3,5-triazin-2-yl)urea.

Molecular Properties

Compound Name1-morpholin-4-yl-3-phenyl-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1-(1,3,5-triazin-2-yl)urea
PubChem CID67442055
Molecular FormulaC30H36N8O3
Molecular Weight556.67 g/mol
Exact Mass556.29
IUPAC Name1-morpholin-4-yl-3-phenyl-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1-(1,3,5-triazin-2-yl)urea
SMILESO=C(c1ccc(N(C(=O)N(c2ncncn2)N2CCOCC2)c2ccccc2)cc1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C30H36N8O3/c39-28(35-16-12-25(13-17-35)34-14-4-5-15-34)24-8-10-27(11-9-24)37(26-6-2-1-3-7-26)30(40)38(29-32-22-31-23-33-29)36-18-20-41-21-19-36/h1-3,6-11,22-23,25H,4-5,12-21H2
InChIKeyRQDDNHSOARGUKZ-UHFFFAOYSA-N
XLogP3.58
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
(4-aminophenyl)-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 158649732
morpholin-4-yl-[4-(3-piperidin-1-ylazetidine-1-carbonyl)phenyl]methanone
CID 91828611
[3-phenoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 73333225
(4-aminophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119842939
(6-chloro-3-pyridinyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61045525
(4-piperidin-1-ylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 57017149
[6-(cyclopropylamino)-3-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 56742496
(4-piperidin-1-ylpiperidin-1-yl)-(6-pyrimidin-5-yl-3-pyridinyl)methanone
CID 71841618
[4-[1-(oxan-4-yl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 26314860
[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone
CID 123921823
(4-benzylphenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 25031425

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-3-phenyl-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1-(1,3,5-triazin-2-yl)urea?
The IUPAC name of 1-morpholin-4-yl-3-phenyl-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1-(1,3,5-triazin-2-yl)urea (CID 67442055) is 1-morpholin-4-yl-3-phenyl-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1-(1,3,5-triazin-2-yl)urea.
What is the SMILES notation for 1-morpholin-4-yl-3-phenyl-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1-(1,3,5-triazin-2-yl)urea?
The canonical SMILES for 1-morpholin-4-yl-3-phenyl-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1-(1,3,5-triazin-2-yl)urea is O=C(c1ccc(N(C(=O)N(c2ncncn2)N2CCOCC2)c2ccccc2)cc1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of 1-morpholin-4-yl-3-phenyl-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1-(1,3,5-triazin-2-yl)urea?
The InChIKey is RQDDNHSOARGUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c39-28(35-16-12-25(13-17-35)34-14-4-5-15-34)24-8-10-27(11-9-24)37(26-6-2-1-3-7-26)30(40)38(29-32-22-31-23-33-29)36-18-20-41-21-19-36/h1-3,6-11,22-23,25H,4-5,12-21H2.
What are the key properties of 1-morpholin-4-yl-3-phenyl-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1-(1,3,5-triazin-2-yl)urea?
1-morpholin-4-yl-3-phenyl-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1-(1,3,5-triazin-2-yl)urea has a molecular weight of 556.67 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-3-phenyl-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1-(1,3,5-triazin-2-yl)urea is sourced from PubChem (CID 67442055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).