1-(4-tert-butylphenyl)-3-[3-[7-oxo-11-(oxolan-2-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]urea

C30H32N8O3 — CID 90408483

IUPAC1-(4-tert-butylphenyl)-3-[3-[7-oxo-11-(oxolan-2-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cccc(-n3c(=O)c4cn[nH]c4c4cnc(NCC5CCCO5)nc43)c2)cc1
InChIInChI=1S/C30H32N8O3/c1-30(2,3)18-9-11-19(12-10-18)34-29(40)35-20-6-4-7-21(14-20)38-26-23(25-24(27(38)39)17-33-37-25)16-32-28(36-26)31-15-22-8-5-13-41-22/h4,6-7,9-12,14,16-17,22H,5,8,13,15H2,1-3H3,(H,33,37)(H,31,32,36)(H2,34,35,40)
InChIKeyWPCITCWQWFWJGA-UHFFFAOYSA-N
MW552.64 g/mol
LogP5.19
Rot. Bonds6

About 1-(4-tert-butylphenyl)-3-[3-[7-oxo-11-(oxolan-2-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]urea

1-(4-tert-butylphenyl)-3-[3-[7-oxo-11-(oxolan-2-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]urea (PubChem CID 90408483) has the molecular formula C30H32N8O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[3-[7-oxo-11-(oxolan-2-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[3-[7-oxo-11-(oxolan-2-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]urea
PubChem CID90408483
Molecular FormulaC30H32N8O3
Molecular Weight552.64 g/mol
Exact Mass552.26
IUPAC Name1-(4-tert-butylphenyl)-3-[3-[7-oxo-11-(oxolan-2-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cccc(-n3c(=O)c4cn[nH]c4c4cnc(NCC5CCCO5)nc43)c2)cc1
InChIInChI=1S/C30H32N8O3/c1-30(2,3)18-9-11-19(12-10-18)34-29(40)35-20-6-4-7-21(14-20)38-26-23(25-24(27(38)39)17-33-37-25)16-32-28(36-26)31-15-22-8-5-13-41-22/h4,6-7,9-12,14,16-17,22H,5,8,13,15H2,1-3H3,(H,33,37)(H,31,32,36)(H2,34,35,40)
InChIKeyWPCITCWQWFWJGA-UHFFFAOYSA-N
XLogP5.19
TPSA138.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-(4-tert-butylphenyl)-3-[3-[7-oxo-11-(oxolan-2-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]urea with MolForge

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Related Compounds

5-(dimethylamino)-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408388
5-amino-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407721
11-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 123991467
11-(2-hydroxyethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408420
8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408101
8-[2-fluoro-5-(trifluoromethyl)phenyl]-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407798
8-(2-chloro-6-methylphenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 123964268
methyl 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109252629
8-[3-(2-ethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408891
11-[2-(4-fluorophenyl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407520
6-(2-methoxyphenyl)-2-[[(2R)-oxolan-2-yl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 95183335
8-[3-(3,4-dimethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407844

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[3-[7-oxo-11-(oxolan-2-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[3-[7-oxo-11-(oxolan-2-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]urea (CID 90408483) is 1-(4-tert-butylphenyl)-3-[3-[7-oxo-11-(oxolan-2-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[3-[7-oxo-11-(oxolan-2-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[3-[7-oxo-11-(oxolan-2-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]urea is CC(C)(C)c1ccc(NC(=O)Nc2cccc(-n3c(=O)c4cn[nH]c4c4cnc(NCC5CCCO5)nc43)c2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[3-[7-oxo-11-(oxolan-2-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]urea?
The InChIKey is WPCITCWQWFWJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O3/c1-30(2,3)18-9-11-19(12-10-18)34-29(40)35-20-6-4-7-21(14-20)38-26-23(25-24(27(38)39)17-33-37-25)16-32-28(36-26)31-15-22-8-5-13-41-22/h4,6-7,9-12,14,16-17,22H,5,8,13,15H2,1-3H3,(H,33,37)(H,31,32,36)(H2,34,35,40).
What are the key properties of 1-(4-tert-butylphenyl)-3-[3-[7-oxo-11-(oxolan-2-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]urea?
1-(4-tert-butylphenyl)-3-[3-[7-oxo-11-(oxolan-2-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]urea has a molecular weight of 552.64 g/mol, XLogP of 5.19, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[3-[7-oxo-11-(oxolan-2-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]urea is sourced from PubChem (CID 90408483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).