1-ethyl-3-[4-[(1R,9S)-12-methyl-6-[(3S)-3-methylmorpholin-4-yl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea

C24H32N6O2 — CID 71605057

IUPAC1-ethyl-3-[4-[(1R,9S)-12-methyl-6-[(3S)-3-methylmorpholin-4-yl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C)cc1
InChIInChI=1S/C24H32N6O2/c1-4-25-24(31)26-17-7-5-16(6-8-17)22-27-21-19(13-18-9-10-20(21)29(18)3)23(28-22)30-11-12-32-14-15(30)2/h5-8,15,18,20H,4,9-14H2,1-3H3,(H2,25,26,31)/t15-,18-,20+/m0/s1
InChIKeyAQODXCHGIFZIIO-ZAAXVRCTSA-N
MW436.56 g/mol
LogP3.20
Rot. Bonds4

About 1-ethyl-3-[4-[(1R,9S)-12-methyl-6-[(3S)-3-methylmorpholin-4-yl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea

1-ethyl-3-[4-[(1R,9S)-12-methyl-6-[(3S)-3-methylmorpholin-4-yl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea (PubChem CID 71605057) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-ethyl-3-[4-[(1R,9S)-12-methyl-6-[(3S)-3-methylmorpholin-4-yl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[(1R,9S)-12-methyl-6-[(3S)-3-methylmorpholin-4-yl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea
PubChem CID71605057
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name1-ethyl-3-[4-[(1R,9S)-12-methyl-6-[(3S)-3-methylmorpholin-4-yl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C)cc1
InChIInChI=1S/C24H32N6O2/c1-4-25-24(31)26-17-7-5-16(6-8-17)22-27-21-19(13-18-9-10-20(21)29(18)3)23(28-22)30-11-12-32-14-15(30)2/h5-8,15,18,20H,4,9-14H2,1-3H3,(H2,25,26,31)/t15-,18-,20+/m0/s1
InChIKeyAQODXCHGIFZIIO-ZAAXVRCTSA-N
XLogP3.20
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-3-[4-[(1R,9S)-12-methyl-6-[(3S)-3-methylmorpholin-4-yl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[(1R,9S)-12-methyl-6-[(3S)-3-methylmorpholin-4-yl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[(1R,9S)-12-methyl-6-[(3S)-3-methylmorpholin-4-yl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea (CID 71605057) is 1-ethyl-3-[4-[(1R,9S)-12-methyl-6-[(3S)-3-methylmorpholin-4-yl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[(1R,9S)-12-methyl-6-[(3S)-3-methylmorpholin-4-yl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[(1R,9S)-12-methyl-6-[(3S)-3-methylmorpholin-4-yl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C)cc1.
What is the InChIKey of 1-ethyl-3-[4-[(1R,9S)-12-methyl-6-[(3S)-3-methylmorpholin-4-yl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea?
The InChIKey is AQODXCHGIFZIIO-ZAAXVRCTSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-4-25-24(31)26-17-7-5-16(6-8-17)22-27-21-19(13-18-9-10-20(21)29(18)3)23(28-22)30-11-12-32-14-15(30)2/h5-8,15,18,20H,4,9-14H2,1-3H3,(H2,25,26,31)/t15-,18-,20+/m0/s1.
What are the key properties of 1-ethyl-3-[4-[(1R,9S)-12-methyl-6-[(3S)-3-methylmorpholin-4-yl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea?
1-ethyl-3-[4-[(1R,9S)-12-methyl-6-[(3S)-3-methylmorpholin-4-yl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea has a molecular weight of 436.56 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[(1R,9S)-12-methyl-6-[(3S)-3-methylmorpholin-4-yl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea is sourced from PubChem (CID 71605057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).