[4-(6-hydroxy-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-19-yl)phenyl]-morpholin-4-ylmethanone

C29H39N5O3 — CID 134142873

IUPAC[4-(6-hydroxy-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-19-yl)phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-c2cn3c4nc(ncc24)NCCCCCCCC(O)CCCC3)cc1)N1CCOCC1
InChIInChI=1S/C29H39N5O3/c35-24-8-4-2-1-3-6-14-30-29-31-20-25-26(21-34(27(25)32-29)15-7-5-9-24)22-10-12-23(13-11-22)28(36)33-16-18-37-19-17-33/h10-13,20-21,24,35H,1-9,14-19H2,(H,30,31,32)
InChIKeyRADSRRYRWZKEEW-UHFFFAOYSA-N
MW505.66 g/mol
LogP4.87
Rot. Bonds2

About [4-(6-hydroxy-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-19-yl)phenyl]-morpholin-4-ylmethanone

[4-(6-hydroxy-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-19-yl)phenyl]-morpholin-4-ylmethanone (PubChem CID 134142873) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is [4-(6-hydroxy-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-19-yl)phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(6-hydroxy-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-19-yl)phenyl]-morpholin-4-ylmethanone
PubChem CID134142873
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC Name[4-(6-hydroxy-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-19-yl)phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-c2cn3c4nc(ncc24)NCCCCCCCC(O)CCCC3)cc1)N1CCOCC1
InChIInChI=1S/C29H39N5O3/c35-24-8-4-2-1-3-6-14-30-29-31-20-25-26(21-34(27(25)32-29)15-7-5-9-24)22-10-12-23(13-11-22)28(36)33-16-18-37-19-17-33/h10-13,20-21,24,35H,1-9,14-19H2,(H,30,31,32)
InChIKeyRADSRRYRWZKEEW-UHFFFAOYSA-N
XLogP4.87
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-(6-hydroxy-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-19-yl)phenyl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

N-methyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 58603350
4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118433464
3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzamide
CID 118438472
US11001586, Example 27
CID 146402983
US11001586, Example 79
CID 146402990
US11001586, Example 71
CID 146403030
5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-N-(3-hydroxy-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 164782595
[4-[3-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 44524647
N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 70682726
morpholin-4-yl-[4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanone
CID 70693258
4-[4-(2-hydroxyethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 118720255
19-[4-[(4-Methylpiperazin-1-yl)methyl]phenyl]-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol
CID 134138988

Frequently Asked Questions

What is the IUPAC name of [4-(6-hydroxy-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-19-yl)phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(6-hydroxy-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-19-yl)phenyl]-morpholin-4-ylmethanone (CID 134142873) is [4-(6-hydroxy-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-19-yl)phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(6-hydroxy-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-19-yl)phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(6-hydroxy-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-19-yl)phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(-c2cn3c4nc(ncc24)NCCCCCCCC(O)CCCC3)cc1)N1CCOCC1.
What is the InChIKey of [4-(6-hydroxy-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-19-yl)phenyl]-morpholin-4-ylmethanone?
The InChIKey is RADSRRYRWZKEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3/c35-24-8-4-2-1-3-6-14-30-29-31-20-25-26(21-34(27(25)32-29)15-7-5-9-24)22-10-12-23(13-11-22)28(36)33-16-18-37-19-17-33/h10-13,20-21,24,35H,1-9,14-19H2,(H,30,31,32).
What are the key properties of [4-(6-hydroxy-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-19-yl)phenyl]-morpholin-4-ylmethanone?
[4-(6-hydroxy-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-19-yl)phenyl]-morpholin-4-ylmethanone has a molecular weight of 505.66 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-hydroxy-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-19-yl)phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 134142873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).