[1-[4-[4-(4-hydroxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid

C31H25N5O3 — CID 67503725

IUPAC[1-[4-[4-(4-hydroxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(-c3c(-c4ccc(O)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C31H25N5O3/c37-22-14-10-19(11-15-22)26-27(20-8-12-21(13-9-20)31(16-4-17-31)35-30(38)39)36-25-7-3-18-32-28(25)33-24-6-2-1-5-23(24)29(36)34-26/h1-3,5-15,18,35,37H,4,16-17H2,(H,32,33)(H,38,39)
InChIKeySQFCZFOWNZHOFH-UHFFFAOYSA-N
MW515.57 g/mol
LogP6.68
Rot. Bonds4

About [1-[4-[4-(4-hydroxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid

[1-[4-[4-(4-hydroxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid (PubChem CID 67503725) has the molecular formula C31H25N5O3 and a molecular weight of 515.57 g/mol. Its IUPAC name is [1-[4-[4-(4-hydroxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[4-(4-hydroxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid
PubChem CID67503725
Molecular FormulaC31H25N5O3
Molecular Weight515.57 g/mol
Exact Mass515.20
IUPAC Name[1-[4-[4-(4-hydroxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(-c3c(-c4ccc(O)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C31H25N5O3/c37-22-14-10-19(11-15-22)26-27(20-8-12-21(13-9-20)31(16-4-17-31)35-30(38)39)36-25-7-3-18-32-28(25)33-24-6-2-1-5-23(24)29(36)34-26/h1-3,5-15,18,35,37H,4,16-17H2,(H,32,33)(H,38,39)
InChIKeySQFCZFOWNZHOFH-UHFFFAOYSA-N
XLogP6.68
TPSA112.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [1-[4-[4-(4-hydroxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid with MolForge

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Related Compounds

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N-[4-[[6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]acetamide
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4-(2,4,5,13,15-Pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenol
CID 136163829
4-{7-Methyl-3-[(2-methylphenyl)amino]imidazo[1,2-a]pyridin-2-yl}phenol
CID 7338091
4-[2-(3-Imidazol-1-ylpropylamino)-6-phenylpyrimidin-4-yl]phenol
CID 136184446
4-[2-(3-Imidazol-1-ylpropylamino)-6-(4-methylphenyl)pyrimidin-4-yl]phenol
CID 136184449
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CID 162647251
4-[3-(2-Toluidino)imidazo[1,2-a]pyrazin-2-yl]phenol
CID 135572349
[1-[2-Fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl] carbamate
CID 67516417
1-[2-Fluoro-4-[4-(4-methoxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
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CID 86664676

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-(4-hydroxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-[4-(4-hydroxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid (CID 67503725) is [1-[4-[4-(4-hydroxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-[4-(4-hydroxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-[4-(4-hydroxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid is O=C(O)NC1(c2ccc(-c3c(-c4ccc(O)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of [1-[4-[4-(4-hydroxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid?
The InChIKey is SQFCZFOWNZHOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O3/c37-22-14-10-19(11-15-22)26-27(20-8-12-21(13-9-20)31(16-4-17-31)35-30(38)39)36-25-7-3-18-32-28(25)33-24-6-2-1-5-23(24)29(36)34-26/h1-3,5-15,18,35,37H,4,16-17H2,(H,32,33)(H,38,39).
What are the key properties of [1-[4-[4-(4-hydroxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid?
[1-[4-[4-(4-hydroxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid has a molecular weight of 515.57 g/mol, XLogP of 6.68, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-(4-hydroxyphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 67503725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).