1-ethyl-3-[4-[(1S)-6-morpholin-4-yl-11-oxo-3,5,10,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]phenyl]urea

C23H29N7O3 — CID 67478381

IUPAC1-ethyl-3-[4-[(1S)-6-morpholin-4-yl-11-oxo-3,5,10,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN2C(=O)NCC[C@@H]32)cc1
InChIInChI=1S/C23H29N7O3/c1-2-24-22(31)26-16-5-3-15(4-6-16)20-27-19-17(21(28-20)29-11-13-33-14-12-29)8-10-30-18(19)7-9-25-23(30)32/h3-6,18H,2,7-14H2,1H3,(H,25,32)(H2,24,26,31)/t18-/m0/s1
InChIKeyJSCRWPXZZBVCLR-SFHVURJKSA-N
MW451.53 g/mol
LogP2.13
Rot. Bonds4

About 1-ethyl-3-[4-[(1S)-6-morpholin-4-yl-11-oxo-3,5,10,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]phenyl]urea

1-ethyl-3-[4-[(1S)-6-morpholin-4-yl-11-oxo-3,5,10,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]phenyl]urea (PubChem CID 67478381) has the molecular formula C23H29N7O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 1-ethyl-3-[4-[(1S)-6-morpholin-4-yl-11-oxo-3,5,10,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[(1S)-6-morpholin-4-yl-11-oxo-3,5,10,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]phenyl]urea
PubChem CID67478381
Molecular FormulaC23H29N7O3
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC Name1-ethyl-3-[4-[(1S)-6-morpholin-4-yl-11-oxo-3,5,10,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN2C(=O)NCC[C@@H]32)cc1
InChIInChI=1S/C23H29N7O3/c1-2-24-22(31)26-16-5-3-15(4-6-16)20-27-19-17(21(28-20)29-11-13-33-14-12-29)8-10-30-18(19)7-9-25-23(30)32/h3-6,18H,2,7-14H2,1H3,(H,25,32)(H2,24,26,31)/t18-/m0/s1
InChIKeyJSCRWPXZZBVCLR-SFHVURJKSA-N
XLogP2.13
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-3-[4-[(1S)-6-morpholin-4-yl-11-oxo-3,5,10,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]phenyl]urea with MolForge

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Related Compounds

1-[4-(4-morpholin-4-yl-8-oxo-6,9,10,10a-tetrahydro-5H-pyrimido[5,4-g]indolizin-2-yl)phenyl]-3-propylurea
CID 158522789
1-ethyl-3-[4-[8-methyl-4-morpholin-4-yl-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239614
1-ethyl-3-[4-[(8R)-8-methyl-7-(6-methylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 44814930
N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 46913264
1-ethyl-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-2-yl)phenyl]urea
CID 91294724
1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 143935936
ethane;1-ethyl-3-[4-(7-ethyl-4-morpholin-4-yl-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 143935928
tert-butyl (8S)-8-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 67176656
1-[4-(7-cyclopropylsulfanyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-ethylurea
CID 143936074
1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239355
1-ethyl-3-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]urea
CID 68865414
1-ethyl-3-[4-(7-methylsulfanyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 143936009

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[(1S)-6-morpholin-4-yl-11-oxo-3,5,10,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[(1S)-6-morpholin-4-yl-11-oxo-3,5,10,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]phenyl]urea (CID 67478381) is 1-ethyl-3-[4-[(1S)-6-morpholin-4-yl-11-oxo-3,5,10,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[(1S)-6-morpholin-4-yl-11-oxo-3,5,10,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[(1S)-6-morpholin-4-yl-11-oxo-3,5,10,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN2C(=O)NCC[C@@H]32)cc1.
What is the InChIKey of 1-ethyl-3-[4-[(1S)-6-morpholin-4-yl-11-oxo-3,5,10,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]phenyl]urea?
The InChIKey is JSCRWPXZZBVCLR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29N7O3/c1-2-24-22(31)26-16-5-3-15(4-6-16)20-27-19-17(21(28-20)29-11-13-33-14-12-29)8-10-30-18(19)7-9-25-23(30)32/h3-6,18H,2,7-14H2,1H3,(H,25,32)(H2,24,26,31)/t18-/m0/s1.
What are the key properties of 1-ethyl-3-[4-[(1S)-6-morpholin-4-yl-11-oxo-3,5,10,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]phenyl]urea?
1-ethyl-3-[4-[(1S)-6-morpholin-4-yl-11-oxo-3,5,10,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]phenyl]urea has a molecular weight of 451.53 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[(1S)-6-morpholin-4-yl-11-oxo-3,5,10,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]phenyl]urea is sourced from PubChem (CID 67478381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).