(10R,15S)-4-bromo-13-[3-(cyclobutylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-12-methylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

C28H31BrN4O2 — CID 89337714

IUPAC(10R,15S)-4-bromo-13-[3-(cyclobutylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-12-methylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESC=C1N(CCCNC2CCC2)C(=O)[C@]2(C)Cc3c([nH]c4ccc(Br)cc34)[C@@H](c3cccc(O)c3)N12
InChIInChI=1S/C28H31BrN4O2/c1-17-32(13-5-12-30-20-7-4-8-20)27(35)28(2)16-23-22-15-19(29)10-11-24(22)31-25(23)26(33(17)28)18-6-3-9-21(34)14-18/h3,6,9-11,14-15,20,26,30-31,34H,1,4-5,7-8,12-13,16H2,2H3/t26-,28+/m1/s1
InChIKeyJXSGUKPVENDQSW-IAPPQJPRSA-N
MW535.49 g/mol
LogP5.19
Rot. Bonds6

About (10R,15S)-4-bromo-13-[3-(cyclobutylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-12-methylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

(10R,15S)-4-bromo-13-[3-(cyclobutylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-12-methylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (PubChem CID 89337714) has the molecular formula C28H31BrN4O2 and a molecular weight of 535.49 g/mol. Its IUPAC name is (10R,15S)-4-bromo-13-[3-(cyclobutylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-12-methylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.

Molecular Properties

Compound Name(10R,15S)-4-bromo-13-[3-(cyclobutylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-12-methylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
PubChem CID89337714
Molecular FormulaC28H31BrN4O2
Molecular Weight535.49 g/mol
Exact Mass534.16
IUPAC Name(10R,15S)-4-bromo-13-[3-(cyclobutylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-12-methylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESC=C1N(CCCNC2CCC2)C(=O)[C@]2(C)Cc3c([nH]c4ccc(Br)cc34)[C@@H](c3cccc(O)c3)N12
InChIInChI=1S/C28H31BrN4O2/c1-17-32(13-5-12-30-20-7-4-8-20)27(35)28(2)16-23-22-15-19(29)10-11-24(22)31-25(23)26(33(17)28)18-6-3-9-21(34)14-18/h3,6,9-11,14-15,20,26,30-31,34H,1,4-5,7-8,12-13,16H2,2H3/t26-,28+/m1/s1
InChIKeyJXSGUKPVENDQSW-IAPPQJPRSA-N
XLogP5.19
TPSA71.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-4-bromo-13-[3-(cyclobutylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-12-methylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The IUPAC name of (10R,15S)-4-bromo-13-[3-(cyclobutylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-12-methylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (CID 89337714) is (10R,15S)-4-bromo-13-[3-(cyclobutylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-12-methylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.
What is the SMILES notation for (10R,15S)-4-bromo-13-[3-(cyclobutylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-12-methylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The canonical SMILES for (10R,15S)-4-bromo-13-[3-(cyclobutylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-12-methylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is C=C1N(CCCNC2CCC2)C(=O)[C@]2(C)Cc3c([nH]c4ccc(Br)cc34)[C@@H](c3cccc(O)c3)N12.
What is the InChIKey of (10R,15S)-4-bromo-13-[3-(cyclobutylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-12-methylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The InChIKey is JXSGUKPVENDQSW-IAPPQJPRSA-N. The full InChI is InChI=1S/C28H31BrN4O2/c1-17-32(13-5-12-30-20-7-4-8-20)27(35)28(2)16-23-22-15-19(29)10-11-24(22)31-25(23)26(33(17)28)18-6-3-9-21(34)14-18/h3,6,9-11,14-15,20,26,30-31,34H,1,4-5,7-8,12-13,16H2,2H3/t26-,28+/m1/s1.
What are the key properties of (10R,15S)-4-bromo-13-[3-(cyclobutylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-12-methylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
(10R,15S)-4-bromo-13-[3-(cyclobutylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-12-methylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one has a molecular weight of 535.49 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-4-bromo-13-[3-(cyclobutylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-12-methylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is sourced from PubChem (CID 89337714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).