(10R,15S)-4-bromo-13-[2-(cyclopropylmethylamino)ethyl]-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

C27H29BrN4O2 — CID 89337567

IUPAC(10R,15S)-4-bromo-13-[2-(cyclopropylmethylamino)ethyl]-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(CCNCC2CC2)C(=O)[C@]2(C)Cc3c([nH]c4ccc(Br)cc34)[C@@H](c3cccc(O)c3)N12
InChIInChI=1S/C27H29BrN4O2/c1-16-31(11-10-29-15-17-6-7-17)26(34)27(2)14-22-21-13-19(28)8-9-23(21)30-24(22)25(32(16)27)18-4-3-5-20(33)12-18/h3-5,8-9,12-13,17,25,29-30,33H,1,6-7,10-11,14-15H2,2H3/t25-,27+/m1/s1
InChIKeyKOGVKRNFZHWPIL-VPUSJEBWSA-N
MW521.46 g/mol
LogP4.66
Rot. Bonds6

About (10R,15S)-4-bromo-13-[2-(cyclopropylmethylamino)ethyl]-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-[2-(cyclopropylmethylamino)ethyl]-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 89337567) has the molecular formula C27H29BrN4O2 and a molecular weight of 521.46 g/mol. Its IUPAC name is (10R,15S)-4-bromo-13-[2-(cyclopropylmethylamino)ethyl]-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-[2-(cyclopropylmethylamino)ethyl]-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 CID89337567
Molecular FormulaC27H29BrN4O2
Molecular Weight521.46 g/mol
Exact Mass520.15
IUPAC Name(10R,15S)-4-bromo-13-[2-(cyclopropylmethylamino)ethyl]-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(CCNCC2CC2)C(=O)[C@]2(C)Cc3c([nH]c4ccc(Br)cc34)[C@@H](c3cccc(O)c3)N12
InChIInChI=1S/C27H29BrN4O2/c1-16-31(11-10-29-15-17-6-7-17)26(34)27(2)14-22-21-13-19(28)8-9-23(21)30-24(22)25(32(16)27)18-4-3-5-20(33)12-18/h3-5,8-9,12-13,17,25,29-30,33H,1,6-7,10-11,14-15H2,2H3/t25-,27+/m1/s1
InChIKeyKOGVKRNFZHWPIL-VPUSJEBWSA-N
XLogP4.66
TPSA71.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.46
LogP ≤ 54.66
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-[2-(cyclopropylmethylamino)ethyl]-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-[2-(cyclopropylmethylamino)ethyl]-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 89337567) is (10R,15S)-4-bromo-13-[2-(cyclopropylmethylamino)ethyl]-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-[2-(cyclopropylmethylamino)ethyl]-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-[2-(cyclopropylmethylamino)ethyl]-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(CCNCC2CC2)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-[2-(cyclopropylmethylamino)ethyl]-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 KOGVKRNFZHWPIL-VPUSJEBWSA-N. The full InChI is InChI=1S/C27H29BrN4O2/c1-16-31(11-10-29-15-17-6-7-17)26(34)27(2)14-22-21-13-19(28)8-9-23(21)30-24(22)25(32(16)27)18-4-3-5-20(33)12-18/h3-5,8-9,12-13,17,25,29-30,33H,1,6-7,10-11,14-15H2,2H3/t25-,27+/m1/s1.
What are the key properties of (10R,15S)-4-bromo-13-[2-(cyclopropylmethylamino)ethyl]-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-[2-(cyclopropylmethylamino)ethyl]-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 521.46 g/mol, XLogP of 4.66, 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-[2-(cyclopropylmethylamino)ethyl]-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 89337567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).