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

C30H44N6O — CID 134138988

IUPAC19-[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
SMILESCN1CCN(Cc2ccc(-c3cn4c5nc(ncc35)NCCCCCCCC(O)CCCC4)cc2)CC1
InChIInChI=1S/C30H44N6O/c1-34-17-19-35(20-18-34)22-24-11-13-25(14-12-24)28-23-36-16-8-6-10-26(37)9-5-3-2-4-7-15-31-30-32-21-27(28)29(36)33-30/h11-14,21,23,26,37H,2-10,15-20,22H2,1H3,(H,31,32,33)
InChIKeyLZOJVTCTBSNNNT-UHFFFAOYSA-N
MW504.72 g/mol
LogP5.14
Rot. Bonds3

About 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

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 (PubChem CID 134138988) has the molecular formula C30H44N6O and a molecular weight of 504.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-[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
PubChem CID134138988
Molecular FormulaC30H44N6O
Molecular Weight504.72 g/mol
Exact Mass504.36
IUPAC Name19-[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
SMILESCN1CCN(Cc2ccc(-c3cn4c5nc(ncc35)NCCCCCCCC(O)CCCC4)cc2)CC1
InChIInChI=1S/C30H44N6O/c1-34-17-19-35(20-18-34)22-24-11-13-25(14-12-24)28-23-36-16-8-6-10-26(37)9-5-3-2-4-7-15-31-30-32-21-27(28)29(36)33-30/h11-14,21,23,26,37H,2-10,15-20,22H2,1H3,(H,31,32,33)
InChIKeyLZOJVTCTBSNNNT-UHFFFAOYSA-N
XLogP5.14
TPSA69.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

Slv320
CID 9953065
4-(2-(2-Cyclopropylethylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)pyrrolo(2,3-d)pyrimidin-7-yl)cyclohexan-1-ol
CID 89495685
trans-4-(2-(Butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexanol
CID 73425588
4-[5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443595
(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
CID 10224714
(2S)-2-[[9-propan-2-yl-6-[[4-(2-pyridinyl)phenyl]methylamino]-2-purinyl]amino]-1-butanol
CID 25211051
3-{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamino}propan-1-ol
CID 24746381
4-[2-(Butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 89495775
4-[2-(Butylamino)-5-[4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 145991936
(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
CID 9802824
2-[(4-Amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]propane-1,3-diol
CID 9948194
4-[[6-[(4-Phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 10139208

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(Cc2ccc(-c3cn4c5nc(ncc35)NCCCCCCCC(O)CCCC4)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is LZOJVTCTBSNNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O/c1-34-17-19-35(20-18-34)22-24-11-13-25(14-12-24)28-23-36-16-8-6-10-26(37)9-5-3-2-4-7-15-31-30-32-21-27(28)29(36)33-30/h11-14,21,23,26,37H,2-10,15-20,22H2,1H3,(H,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 504.72 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134138988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).