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

C26H34N6O3 — CID 71720046

IUPAC1-ethyl-3-[4-[(1R,9S)-6-[(3S)-3-methylmorpholin-4-yl]-12-(oxetan-3-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]3N2C2COC2)cc1
InChIInChI=1S/C26H34N6O3/c1-3-27-26(33)28-18-6-4-17(5-7-18)24-29-23-21(25(30-24)31-10-11-34-13-16(31)2)12-19-8-9-22(23)32(19)20-14-35-15-20/h4-7,16,19-20,22H,3,8-15H2,1-2H3,(H2,27,28,33)/t16-,19-,22+/m0/s1
InChIKeyNHJAMHLWORQRFH-XWFZLUIHSA-N
MW478.60 g/mol
LogP2.97
Rot. Bonds5

About 1-ethyl-3-[4-[(1R,9S)-6-[(3S)-3-methylmorpholin-4-yl]-12-(oxetan-3-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)-6-[(3S)-3-methylmorpholin-4-yl]-12-(oxetan-3-yl)-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea (PubChem CID 71720046) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is 1-ethyl-3-[4-[(1R,9S)-6-[(3S)-3-methylmorpholin-4-yl]-12-(oxetan-3-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)-6-[(3S)-3-methylmorpholin-4-yl]-12-(oxetan-3-yl)-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea
PubChem CID71720046
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Name1-ethyl-3-[4-[(1R,9S)-6-[(3S)-3-methylmorpholin-4-yl]-12-(oxetan-3-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]3N2C2COC2)cc1
InChIInChI=1S/C26H34N6O3/c1-3-27-26(33)28-18-6-4-17(5-7-18)24-29-23-21(25(30-24)31-10-11-34-13-16(31)2)12-19-8-9-22(23)32(19)20-14-35-15-20/h4-7,16,19-20,22H,3,8-15H2,1-2H3,(H2,27,28,33)/t16-,19-,22+/m0/s1
InChIKeyNHJAMHLWORQRFH-XWFZLUIHSA-N
XLogP2.97
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-3-[4-[(1R,9S)-6-[(3S)-3-methylmorpholin-4-yl]-12-(oxetan-3-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)-6-[(3S)-3-methylmorpholin-4-yl]-12-(oxetan-3-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)-6-[(3S)-3-methylmorpholin-4-yl]-12-(oxetan-3-yl)-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea (CID 71720046) is 1-ethyl-3-[4-[(1R,9S)-6-[(3S)-3-methylmorpholin-4-yl]-12-(oxetan-3-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)-6-[(3S)-3-methylmorpholin-4-yl]-12-(oxetan-3-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)-6-[(3S)-3-methylmorpholin-4-yl]-12-(oxetan-3-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]3N2C2COC2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[(1R,9S)-6-[(3S)-3-methylmorpholin-4-yl]-12-(oxetan-3-yl)-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea?
The InChIKey is NHJAMHLWORQRFH-XWFZLUIHSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-3-27-26(33)28-18-6-4-17(5-7-18)24-29-23-21(25(30-24)31-10-11-34-13-16(31)2)12-19-8-9-22(23)32(19)20-14-35-15-20/h4-7,16,19-20,22H,3,8-15H2,1-2H3,(H2,27,28,33)/t16-,19-,22+/m0/s1.
What are the key properties of 1-ethyl-3-[4-[(1R,9S)-6-[(3S)-3-methylmorpholin-4-yl]-12-(oxetan-3-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)-6-[(3S)-3-methylmorpholin-4-yl]-12-(oxetan-3-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 478.60 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[(1R,9S)-6-[(3S)-3-methylmorpholin-4-yl]-12-(oxetan-3-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 71720046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).